Molecule SMILES: COCC12CC(N1)C2=O
Rotational constants A, B, C (GHz): 2.74157, 1.36362, 1.09755
Dipole moment mu (Debye): 2.4459
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1146.7638
Zero-point vibrational energy (Hartree): 0.146837
Internal energy at 0 K (Hartree): -439.007978
Internal energy at 298.15 K (Hartree): -438.999371
Enthalpy at 298.15 K (Hartree): -438.998427
Free energy at 298.15 K (Hartree): -439.041777
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1701.7228318301
Atomization energy at 298.15 K (kcal/mol): -1712.3195763131
Atomization enthalpy at 298.15 K (kcal/mol): -1722.395488326
Atomization free energy at 298.15 K (kcal/mol): -1579.7984606391