Molecule SMILES: O=CC1CN1CC1CO1
Rotational constants A, B, C (GHz): 4.36716, 0.75123, 0.69441
Dipole moment mu (Debye): 2.9679
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1587.9084
Zero-point vibrational energy (Hartree): 0.145649
Internal energy at 0 K (Hartree): -439.027325
Internal energy at 298.15 K (Hartree): -439.018394
Enthalpy at 298.15 K (Hartree): -439.01745
Free energy at 298.15 K (Hartree): -439.062287
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1713.8632484531
Atomization energy at 298.15 K (kcal/mol): -1724.2566800201
Atomization enthalpy at 298.15 K (kcal/mol): -1734.332592033
Atomization free energy at 298.15 K (kcal/mol): -1592.668670229