Molecule SMILES: CN=C1OC2CC1CO2
Rotational constants A, B, C (GHz): 3.57585, 1.3249, 1.25813
Dipole moment mu (Debye): 1.9542
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1075.02
Zero-point vibrational energy (Hartree): 0.149796
Internal energy at 0 K (Hartree): -439.103158
Internal energy at 298.15 K (Hartree): -439.095593
Enthalpy at 298.15 K (Hartree): -439.094649
Free energy at 298.15 K (Hartree): -439.135742
Heat capacity at 298.15 K (cal/mol K): 28.816
Atomization energy at 0 K (kcal/mol): -1761.4491384501
Atomization energy at 298.15 K (kcal/mol): -1772.699747311
Atomization enthalpy at 298.15 K (kcal/mol): -1782.775659324
Atomization free energy at 298.15 K (kcal/mol): -1638.762343824