Molecule SMILES: CC12C3C4N3C1C24C=O
Rotational constants A, B, C (GHz): 2.97804, 1.71446, 1.32684
Dipole moment mu (Debye): 2.3245
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 962.3565
Zero-point vibrational energy (Hartree): 0.122684
Internal energy at 0 K (Hartree): -400.640653
Internal energy at 298.15 K (Hartree): -400.633043
Enthalpy at 298.15 K (Hartree): -400.632099
Free energy at 298.15 K (Hartree): -400.672646
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1608.241561082
Atomization energy at 298.15 K (kcal/mol): -1617.687454059
Atomization enthalpy at 298.15 K (kcal/mol): -1626.577374062
Atomization free energy at 298.15 K (kcal/mol): -1498.810894081