Molecule SMILES: CC12C3NC(=CC1=O)C23
Rotational constants A, B, C (GHz): 2.769, 1.98718, 1.35054
Dipole moment mu (Debye): 4.231
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 931.8775
Zero-point vibrational energy (Hartree): 0.123391
Internal energy at 0 K (Hartree): -400.640456
Internal energy at 298.15 K (Hartree): -400.633094
Enthalpy at 298.15 K (Hartree): -400.63215
Free energy at 298.15 K (Hartree): -400.671998
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1608.117941809
Atomization energy at 298.15 K (kcal/mol): -1617.7194570181
Atomization enthalpy at 298.15 K (kcal/mol): -1626.609377021
Atomization free energy at 298.15 K (kcal/mol): -1498.404268249