Molecule SMILES: CC(=O)C1CC1N1CC1
Rotational constants A, B, C (GHz): 3.00329, 1.16181, 1.03462
Dipole moment mu (Debye): 2.2649
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1259.8758
Zero-point vibrational energy (Hartree): 0.169259
Internal energy at 0 K (Hartree): -403.119162
Internal energy at 298.15 K (Hartree): -403.109811
Enthalpy at 298.15 K (Hartree): -403.108867
Free energy at 298.15 K (Hartree): -403.154251
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1907.8250253351
Atomization energy at 298.15 K (kcal/mol): -1919.732636119
Atomization enthalpy at 298.15 K (kcal/mol): -1930.994540142
Atomization free energy at 298.15 K (kcal/mol): -1773.595202654