Molecule SMILES: NC(=O)C12CC3C1OC23
Rotational constants A, B, C (GHz): 3.1089, 1.63811, 1.21999
Dipole moment mu (Debye): 2.1909
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 990.4044
Zero-point vibrational energy (Hartree): 0.124413
Internal energy at 0 K (Hartree): -437.823212
Internal energy at 298.15 K (Hartree): -437.815694
Enthalpy at 298.15 K (Hartree): -437.81475
Free energy at 298.15 K (Hartree): -437.855778
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1586.1231238501
Atomization energy at 298.15 K (kcal/mol): -1595.6261201461
Atomization enthalpy at 298.15 K (kcal/mol): -1604.516040149
Atomization free energy at 298.15 K (kcal/mol): -1476.795995834