Molecule SMILES: CN=C1CC2(O1)COC2
Rotational constants A, B, C (GHz): 4.99048, 0.91392, 0.88069
Dipole moment mu (Debye): 0.538
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1363.2906
Zero-point vibrational energy (Hartree): 0.146499
Internal energy at 0 K (Hartree): -439.056654
Internal energy at 298.15 K (Hartree): -439.047892
Enthalpy at 298.15 K (Hartree): -439.046948
Free energy at 298.15 K (Hartree): -439.091068
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1732.267459914
Atomization energy at 298.15 K (kcal/mol): -1742.766940502
Atomization enthalpy at 298.15 K (kcal/mol): -1752.842852515
Atomization free energy at 298.15 K (kcal/mol): -1610.729006758