Molecule SMILES: COC1CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.6092, 1.10208, 0.9314
Dipole moment mu (Debye): 3.4419
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1280.5733
Zero-point vibrational energy (Hartree): 0.146118
Internal energy at 0 K (Hartree): -439.042753
Internal energy at 298.15 K (Hartree): -439.033756
Enthalpy at 298.15 K (Hartree): -439.032812
Free energy at 298.15 K (Hartree): -439.077034
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1723.5444573051
Atomization energy at 298.15 K (kcal/mol): -1733.896473278
Atomization enthalpy at 298.15 K (kcal/mol): -1743.972385291
Atomization free energy at 298.15 K (kcal/mol): -1601.9225454521