Molecule SMILES: O=CC12CN1CC1OC21
Rotational constants A, B, C (GHz): 3.57232, 1.40091, 1.24565
Dipole moment mu (Debye): 2.9743
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1007.8832
Zero-point vibrational energy (Hartree): 0.124146
Internal energy at 0 K (Hartree): -437.843808
Internal energy at 298.15 K (Hartree): -437.836553
Enthalpy at 298.15 K (Hartree): -437.835608
Free energy at 298.15 K (Hartree): -437.875635
Heat capacity at 298.15 K (cal/mol K): 27.886
Atomization energy at 0 K (kcal/mol): -1599.0472992141
Atomization energy at 298.15 K (kcal/mol): -1608.715330377
Atomization enthalpy at 298.15 K (kcal/mol): -1617.604622871
Atomization free energy at 298.15 K (kcal/mol): -1489.256442047