Molecule SMILES: CN1C(C=O)C1(C)CO
Rotational constants A, B, C (GHz): 2.83538, 1.12801, 1.05643
Dipole moment mu (Debye): 1.3
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1240.1084
Zero-point vibrational energy (Hartree): 0.167974
Internal energy at 0 K (Hartree): -440.259345
Internal energy at 298.15 K (Hartree): -440.249113
Enthalpy at 298.15 K (Hartree): -440.248169
Free energy at 298.15 K (Hartree): -440.294336
Heat capacity at 298.15 K (cal/mol K): 36.909
Atomization energy at 0 K (kcal/mol): -1859.115266719
Atomization energy at 298.15 K (kcal/mol): -1870.469414565
Atomization enthalpy at 298.15 K (kcal/mol): -1881.731318588
Atomization free energy at 298.15 K (kcal/mol): -1724.567924484