Molecule SMILES: OCC1CC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.36588, 1.84897, 1.30041
Dipole moment mu (Debye): 3.2539
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1007.0317
Zero-point vibrational energy (Hartree): 0.14878
Internal energy at 0 K (Hartree): -439.073958
Internal energy at 298.15 K (Hartree): -439.066174
Enthalpy at 298.15 K (Hartree): -439.06523
Free energy at 298.15 K (Hartree): -439.10631
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1743.1258756501
Atomization energy at 298.15 K (kcal/mol): -1754.2390600401
Atomization enthalpy at 298.15 K (kcal/mol): -1764.314972053
Atomization free energy at 298.15 K (kcal/mol): -1620.2934989361