Molecule SMILES: CC12C(O)CN1CC2O
Rotational constants A, B, C (GHz): 1.92808, 1.74884, 1.57302
Dipole moment mu (Debye): 3.0022
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1028.5529
Zero-point vibrational energy (Hartree): 0.170452
Internal energy at 0 K (Hartree): -440.235587
Internal energy at 298.15 K (Hartree): -440.226782
Enthalpy at 298.15 K (Hartree): -440.225838
Free energy at 298.15 K (Hartree): -440.268596
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -1844.2069078971
Atomization energy at 298.15 K (kcal/mol): -1856.456511086
Atomization enthalpy at 298.15 K (kcal/mol): -1867.718415109
Atomization free energy at 298.15 K (kcal/mol): -1708.415842824