Molecule SMILES: O=C1CC(CN2CC2)O1
Rotational constants A, B, C (GHz): 6.07499, 0.74906, 0.73421
Dipole moment mu (Debye): 4.4678
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1541.8693
Zero-point vibrational energy (Hartree): 0.147503
Internal energy at 0 K (Hartree): -439.077237
Internal energy at 298.15 K (Hartree): -439.068883
Enthalpy at 298.15 K (Hartree): -439.067939
Free energy at 298.15 K (Hartree): -439.111332
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1745.1834776611
Atomization energy at 298.15 K (kcal/mol): -1755.938981921
Atomization enthalpy at 298.15 K (kcal/mol): -1766.014893934
Atomization free energy at 298.15 K (kcal/mol): -1623.444849134