Molecule SMILES: NC(=O)OC1CCC=C1
Rotational constants A, B, C (GHz): 3.91806, 0.99584, 0.91436
Dipole moment mu (Debye): 2.59
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1316.5235
Zero-point vibrational energy (Hartree): 0.148583
Internal energy at 0 K (Hartree): -439.145799
Internal energy at 298.15 K (Hartree): -439.13712
Enthalpy at 298.15 K (Hartree): -439.136175
Free energy at 298.15 K (Hartree): -439.180213
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -1788.206749719
Atomization energy at 298.15 K (kcal/mol): -1798.758313554
Atomization enthalpy at 298.15 K (kcal/mol): -1808.833598058
Atomization free energy at 298.15 K (kcal/mol): -1666.668296563