Molecule SMILES: CC1CC2NC12C=O
Rotational constants A, B, C (GHz): 3.64478, 1.68284, 1.41525
Dipole moment mu (Debye): 2.6242
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 927.1478
Zero-point vibrational energy (Hartree): 0.141943
Internal energy at 0 K (Hartree): -363.835307
Internal energy at 298.15 K (Hartree): -363.82768
Enthalpy at 298.15 K (Hartree): -363.826736
Free energy at 298.15 K (Hartree): -363.867053
Heat capacity at 298.15 K (cal/mol K): 28.587
Atomization energy at 0 K (kcal/mol): -1633.894129002
Atomization energy at 298.15 K (kcal/mol): -1644.217279561
Atomization enthalpy at 298.15 K (kcal/mol): -1653.700823078
Atomization free energy at 298.15 K (kcal/mol): -1520.064623911