Molecule SMILES: CN=COC1C2CC1O2
Rotational constants A, B, C (GHz): 6.13401, 0.73042, 0.71367
Dipole moment mu (Debye): 1.223
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1618.2649
Zero-point vibrational energy (Hartree): 0.145976
Internal energy at 0 K (Hartree): -439.000349
Internal energy at 298.15 K (Hartree): -438.991795
Enthalpy at 298.15 K (Hartree): -438.990851
Free energy at 298.15 K (Hartree): -439.03487
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1696.9355656691
Atomization energy at 298.15 K (kcal/mol): -1707.565568129
Atomization enthalpy at 298.15 K (kcal/mol): -1717.641480142
Atomization free energy at 298.15 K (kcal/mol): -1575.464255976