Molecule SMILES: CC1NC1C1COCO1
Rotational constants A, B, C (GHz): 3.3612, 1.18061, 1.04211
Dipole moment mu (Debye): 2.4863
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1216.6245
Zero-point vibrational energy (Hartree): 0.172207
Internal energy at 0 K (Hartree): -440.2534
Internal energy at 298.15 K (Hartree): -440.244754
Enthalpy at 298.15 K (Hartree): -440.24381
Free energy at 298.15 K (Hartree): -440.28737
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1855.384725714
Atomization energy at 298.15 K (kcal/mol): -1867.7341028341
Atomization enthalpy at 298.15 K (kcal/mol): -1878.996006857
Atomization free energy at 298.15 K (kcal/mol): -1720.19669679