Molecule SMILES: CCn1ncc(n1)C=O
Rotational constants A, B, C (GHz): 3.91374, 1.00281, 0.85367
Dipole moment mu (Debye): 3.4582
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1340.4303
Zero-point vibrational energy (Hartree): 0.125108
Internal energy at 0 K (Hartree): -434.086368
Internal energy at 298.15 K (Hartree): -434.078039
Enthalpy at 298.15 K (Hartree): -434.077095
Free energy at 298.15 K (Hartree): -434.120551
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1590.380772415
Atomization energy at 298.15 K (kcal/mol): -1599.374231403
Atomization enthalpy at 298.15 K (kcal/mol): -1608.264151406
Atomization free energy at 298.15 K (kcal/mol): -1481.708136286