Molecule SMILES: CC12NC1CC21CO1
Rotational constants A, B, C (GHz): 3.24119, 2.1375, 1.63655
Dipole moment mu (Debye): 1.4887
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 840.3348
Zero-point vibrational energy (Hartree): 0.141679
Internal energy at 0 K (Hartree): -363.795739
Internal energy at 298.15 K (Hartree): -363.788381
Enthalpy at 298.15 K (Hartree): -363.787437
Free energy at 298.15 K (Hartree): -363.826998
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1609.0648528901
Atomization energy at 298.15 K (kcal/mol): -1619.5568033701
Atomization enthalpy at 298.15 K (kcal/mol): -1629.040346887
Atomization free energy at 298.15 K (kcal/mol): -1494.929750916