Molecule SMILES: CN1CC(O)C1C(C)=O
Rotational constants A, B, C (GHz): 2.11525, 1.5201, 1.04641
Dipole moment mu (Debye): 2.4963
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1216.9817
Zero-point vibrational energy (Hartree): 0.168228
Internal energy at 0 K (Hartree): -440.274351
Internal energy at 298.15 K (Hartree): -440.26443
Enthalpy at 298.15 K (Hartree): -440.263486
Free energy at 298.15 K (Hartree): -440.309596
Heat capacity at 298.15 K (cal/mol K): 35.775
Atomization energy at 0 K (kcal/mol): -1868.5316667731
Atomization energy at 298.15 K (kcal/mol): -1880.080969918
Atomization enthalpy at 298.15 K (kcal/mol): -1891.342873941
Atomization free energy at 298.15 K (kcal/mol): -1734.143711824