Molecule SMILES: CN=COC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.83287, 1.02499, 0.83862
Dipole moment mu (Debye): 3.9693
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1420.5742
Zero-point vibrational energy (Hartree): 0.144322
Internal energy at 0 K (Hartree): -439.071698
Internal energy at 298.15 K (Hartree): -439.062166
Enthalpy at 298.15 K (Hartree): -439.061222
Free energy at 298.15 K (Hartree): -439.106626
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -1741.7077053101
Atomization energy at 298.15 K (kcal/mol): -1751.724003968
Atomization enthalpy at 298.15 K (kcal/mol): -1761.799915981
Atomization free energy at 298.15 K (kcal/mol): -1620.49179178