Molecule SMILES: CC1NC1(C)C(O)C=O
Rotational constants A, B, C (GHz): 3.15819, 1.07837, 0.93605
Dipole moment mu (Debye): 2.0882
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1316.0735
Zero-point vibrational energy (Hartree): 0.16839
Internal energy at 0 K (Hartree): -440.273214
Internal energy at 298.15 K (Hartree): -440.26323
Enthalpy at 298.15 K (Hartree): -440.262286
Free energy at 298.15 K (Hartree): -440.308319
Heat capacity at 298.15 K (cal/mol K): 36.47
Atomization energy at 0 K (kcal/mol): -1867.81818904
Atomization energy at 298.15 K (kcal/mol): -1879.3279591181
Atomization enthalpy at 298.15 K (kcal/mol): -1890.589863141
Atomization free energy at 298.15 K (kcal/mol): -1733.342382831