Molecule SMILES: OCCC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.34506, 0.95899, 0.87619
Dipole moment mu (Debye): 2.2313
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1326.286
Zero-point vibrational energy (Hartree): 0.147882
Internal energy at 0 K (Hartree): -439.074532
Internal energy at 298.15 K (Hartree): -439.066158
Enthalpy at 298.15 K (Hartree): -439.065214
Free energy at 298.15 K (Hartree): -439.108072
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1743.486065816
Atomization energy at 298.15 K (kcal/mol): -1754.229019896
Atomization enthalpy at 298.15 K (kcal/mol): -1764.304931909
Atomization free energy at 298.15 K (kcal/mol): -1621.3991697941