Molecule SMILES: OCC1C2CC1N=CO2
Rotational constants A, B, C (GHz): 3.45746, 1.27825, 1.1759
Dipole moment mu (Debye): 2.7199
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1090.8931
Zero-point vibrational energy (Hartree): 0.149815
Internal energy at 0 K (Hartree): -439.066199
Internal energy at 298.15 K (Hartree): -439.058619
Enthalpy at 298.15 K (Hartree): -439.057675
Free energy at 298.15 K (Hartree): -439.098428
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1738.2570333191
Atomization energy at 298.15 K (kcal/mol): -1749.498229545
Atomization enthalpy at 298.15 K (kcal/mol): -1759.574141558
Atomization free energy at 298.15 K (kcal/mol): -1615.3474729981