Molecule SMILES: CC1NC(C)(C=O)C1O
Rotational constants A, B, C (GHz): 2.73268, 1.22054, 1.0559
Dipole moment mu (Debye): 3.5147
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1229.0226
Zero-point vibrational energy (Hartree): 0.168377
Internal energy at 0 K (Hartree): -440.272875
Internal energy at 298.15 K (Hartree): -440.262939
Enthalpy at 298.15 K (Hartree): -440.261994
Free energy at 298.15 K (Hartree): -440.307687
Heat capacity at 298.15 K (cal/mol K): 36.617
Atomization energy at 0 K (kcal/mol): -1867.605463489
Atomization energy at 298.15 K (kcal/mol): -1879.1453539991
Atomization enthalpy at 298.15 K (kcal/mol): -1890.406630513
Atomization free energy at 298.15 K (kcal/mol): -1732.945797143