Molecule SMILES: CC(=O)C12CC1N1CC21
Rotational constants A, B, C (GHz): 3.37544, 1.37054, 1.1162
Dipole moment mu (Debye): 2.4738
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1108.4638
Zero-point vibrational energy (Hartree): 0.146392
Internal energy at 0 K (Hartree): -401.881549
Internal energy at 298.15 K (Hartree): -401.873413
Enthalpy at 298.15 K (Hartree): -401.872469
Free energy at 298.15 K (Hartree): -401.914404
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1759.0633492321
Atomization energy at 298.15 K (kcal/mol): -1769.9562779631
Atomization enthalpy at 298.15 K (kcal/mol): -1780.032189976
Atomization free energy at 298.15 K (kcal/mol): -1636.802633217