Molecule SMILES: NC(=O)C1OCC11CC1
Rotational constants A, B, C (GHz): 2.50257, 1.52909, 1.11122
Dipole moment mu (Debye): 2.636
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1115.6956
Zero-point vibrational energy (Hartree): 0.147406
Internal energy at 0 K (Hartree): -439.08511
Internal energy at 298.15 K (Hartree): -439.076421
Enthalpy at 298.15 K (Hartree): -439.075477
Free energy at 298.15 K (Hartree): -439.118892
Heat capacity at 298.15 K (cal/mol K): 32.437
Atomization energy at 0 K (kcal/mol): -1750.123856018
Atomization energy at 298.15 K (kcal/mol): -1760.669144763
Atomization enthalpy at 298.15 K (kcal/mol): -1770.745056776
Atomization free energy at 298.15 K (kcal/mol): -1628.188817174