Molecule SMILES: OC1CC2(CN2)CC1=O
Rotational constants A, B, C (GHz): 3.2548, 1.22271, 0.98412
Dipole moment mu (Debye): 2.3274
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1193.5422
Zero-point vibrational energy (Hartree): 0.147827
Internal energy at 0 K (Hartree): -439.085556
Internal energy at 298.15 K (Hartree): -439.077416
Enthalpy at 298.15 K (Hartree): -439.076472
Free energy at 298.15 K (Hartree): -439.118444
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1750.403725032
Atomization energy at 298.15 K (kcal/mol): -1761.2935162181
Atomization enthalpy at 298.15 K (kcal/mol): -1771.369428231
Atomization free energy at 298.15 K (kcal/mol): -1627.907693142