Molecule SMILES: OC1C(=O)CNC11CC1
Rotational constants A, B, C (GHz): 2.60104, 1.61892, 1.1598
Dipole moment mu (Debye): 2.0897
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1068.1341
Zero-point vibrational energy (Hartree): 0.147879
Internal energy at 0 K (Hartree): -439.08269
Internal energy at 298.15 K (Hartree): -439.074529
Enthalpy at 298.15 K (Hartree): -439.073585
Free energy at 298.15 K (Hartree): -439.115298
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1748.6052842381
Atomization energy at 298.15 K (kcal/mol): -1759.481897735
Atomization enthalpy at 298.15 K (kcal/mol): -1769.557809748
Atomization free energy at 298.15 K (kcal/mol): -1625.933549828