Molecule SMILES: CC(=O)CCN1CC1
Rotational constants A, B, C (GHz): 5.92884, 0.88588, 0.81718
Dipole moment mu (Debye): 2.1134
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1420.3892
Zero-point vibrational energy (Hartree): 0.163241
Internal energy at 0 K (Hartree): -365.052605
Internal energy at 298.15 K (Hartree): -365.043433
Enthalpy at 298.15 K (Hartree): -365.042489
Free energy at 298.15 K (Hartree): -365.08786
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1769.9079597701
Atomization energy at 298.15 K (kcal/mol): -1781.038714412
Atomization enthalpy at 298.15 K (kcal/mol): -1791.708249939
Atomization free energy at 298.15 K (kcal/mol): -1644.909421988