Molecule SMILES: CC1NC1(C)CC(N)=O
Rotational constants A, B, C (GHz): 3.39174, 0.98456, 0.86898
Dipole moment mu (Debye): 3.9411
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1408.5008
Zero-point vibrational energy (Hartree): 0.181036
Internal energy at 0 K (Hartree): -420.428211
Internal energy at 298.15 K (Hartree): -420.417683
Enthalpy at 298.15 K (Hartree): -420.416739
Free energy at 298.15 K (Hartree): -420.463965
Heat capacity at 298.15 K (cal/mol K): 38.23
Atomization energy at 0 K (kcal/mol): -1952.809263018
Atomization energy at 298.15 K (kcal/mol): -1964.8662209441
Atomization enthalpy at 298.15 K (kcal/mol): -1976.721120972
Atomization free energy at 298.15 K (kcal/mol): -1812.003146017