Molecule SMILES: OC1C2CC1N=CO2
Rotational constants A, B, C (GHz): 4.05197, 2.08291, 1.8677
Dipole moment mu (Debye): 2.4472
Isotropic polarizability alpha (Bohr^3): 59.77
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 741.5895
Zero-point vibrational energy (Hartree): 0.121192
Internal energy at 0 K (Hartree): -399.78125
Internal energy at 298.15 K (Hartree): -399.775078
Enthalpy at 298.15 K (Hartree): -399.774134
Free energy at 298.15 K (Hartree): -399.811154
Heat capacity at 298.15 K (cal/mol K): 24.69
Atomization energy at 0 K (kcal/mol): -1463.6396421401
Atomization energy at 298.15 K (kcal/mol): -1473.098085297
Atomization enthalpy at 298.15 K (kcal/mol): -1481.395636804
Atomization free energy at 298.15 K (kcal/mol): -1361.7692035711