Molecule SMILES: N=COCC12CC1CO2
Rotational constants A, B, C (GHz): 3.85715, 0.98502, 0.899
Dipole moment mu (Debye): 4.3056
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1326.4162
Zero-point vibrational energy (Hartree): 0.147008
Internal energy at 0 K (Hartree): -439.030205
Internal energy at 298.15 K (Hartree): -439.021613
Enthalpy at 298.15 K (Hartree): -439.020669
Free energy at 298.15 K (Hartree): -439.064653
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1715.6704743731
Atomization energy at 298.15 K (kcal/mol): -1726.2766314911
Atomization enthalpy at 298.15 K (kcal/mol): -1736.352543504
Atomization free energy at 298.15 K (kcal/mol): -1594.153356523