Molecule SMILES: CN=C1OC2(CO)CC12
Rotational constants A, B, C (GHz): 3.46314, 1.04988, 0.89202
Dipole moment mu (Debye): 0.8219
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1332.0233
Zero-point vibrational energy (Hartree): 0.146183
Internal energy at 0 K (Hartree): -439.046255
Internal energy at 298.15 K (Hartree): -439.037141
Enthalpy at 298.15 K (Hartree): -439.036197
Free energy at 298.15 K (Hartree): -439.080695
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1725.741993823
Atomization energy at 298.15 K (kcal/mol): -1736.020591243
Atomization enthalpy at 298.15 K (kcal/mol): -1746.096503256
Atomization free energy at 298.15 K (kcal/mol): -1604.219855901