Molecule SMILES: NC(=O)C1OC11CCC1
Rotational constants A, B, C (GHz): 3.31626, 1.09413, 1.02815
Dipole moment mu (Debye): 3.8557
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1238.0424
Zero-point vibrational energy (Hartree): 0.146775
Internal energy at 0 K (Hartree): -439.087875
Internal energy at 298.15 K (Hartree): -439.07904
Enthalpy at 298.15 K (Hartree): -439.078096
Free energy at 298.15 K (Hartree): -439.121927
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1751.858918403
Atomization energy at 298.15 K (kcal/mol): -1762.312590834
Atomization enthalpy at 298.15 K (kcal/mol): -1772.388502847
Atomization free energy at 298.15 K (kcal/mol): -1630.093306989