Molecule SMILES: CC12C3C4C1C4(C=O)N23
Rotational constants A, B, C (GHz): 3.72428, 1.31655, 1.20637
Dipole moment mu (Debye): 4.7871
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1060.2796
Zero-point vibrational energy (Hartree): 0.122441
Internal energy at 0 K (Hartree): -400.640484
Internal energy at 298.15 K (Hartree): -400.632872
Enthalpy at 298.15 K (Hartree): -400.631928
Free energy at 298.15 K (Hartree): -400.672636
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -1608.1355120611
Atomization energy at 298.15 K (kcal/mol): -1617.5801500201
Atomization enthalpy at 298.15 K (kcal/mol): -1626.470070023
Atomization free energy at 298.15 K (kcal/mol): -1498.8046189911