Molecule SMILES: CC(=O)NC1(CCC1)C
Rotational constants A, B, C (GHz): 3.1793, 1.01482, 0.98993
Dipole moment mu (Debye): 3.3385
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1362.062
Zero-point vibrational energy (Hartree): 0.192638
Internal energy at 0 K (Hartree): -404.383227
Internal energy at 298.15 K (Hartree): -404.372971
Enthalpy at 298.15 K (Hartree): -404.372027
Free energy at 298.15 K (Hartree): -404.419289
Heat capacity at 298.15 K (cal/mol K): 37.518
Atomization energy at 0 K (kcal/mol): -2073.185569506
Atomization energy at 298.15 K (kcal/mol): -2086.302390133
Atomization enthalpy at 298.15 K (kcal/mol): -2098.750286166
Atomization free energy at 298.15 K (kcal/mol): -1926.19535131