Molecule SMILES: CC1(CC(=O)N1)C1CO1
Rotational constants A, B, C (GHz): 3.78913, 1.02213, 0.98293
Dipole moment mu (Debye): 3.5105
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1247.3592
Zero-point vibrational energy (Hartree): 0.146387
Internal energy at 0 K (Hartree): -439.086002
Internal energy at 298.15 K (Hartree): -439.077273
Enthalpy at 298.15 K (Hartree): -439.076329
Free energy at 298.15 K (Hartree): -439.119878
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1750.6835940461
Atomization energy at 298.15 K (kcal/mol): -1761.203782431
Atomization enthalpy at 298.15 K (kcal/mol): -1771.279694444
Atomization free energy at 298.15 K (kcal/mol): -1628.8075410481