Molecule SMILES: COC12CC(O)(C1)C=C2
Rotational constants A, B, C (GHz): 3.73839, 1.22521, 1.1378
Dipole moment mu (Debye): 1.1637
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1136.7941
Zero-point vibrational energy (Hartree): 0.157994
Internal energy at 0 K (Hartree): -422.977415
Internal energy at 298.15 K (Hartree): -422.969019
Enthalpy at 298.15 K (Hartree): -422.968075
Free energy at 298.15 K (Hartree): -423.009959
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1831.1484456071
Atomization energy at 298.15 K (kcal/mol): -1842.7667747421
Atomization enthalpy at 298.15 K (kcal/mol): -1853.43568276
Atomization free energy at 298.15 K (kcal/mol): -1702.0591766541