Molecule SMILES: CC12CC(O1)C=C2CO
Rotational constants A, B, C (GHz): 2.82283, 1.36095, 1.07603
Dipole moment mu (Debye): 0.728
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1163.4107
Zero-point vibrational energy (Hartree): 0.158354
Internal energy at 0 K (Hartree): -422.979243
Internal energy at 298.15 K (Hartree): -422.970732
Enthalpy at 298.15 K (Hartree): -422.969788
Free energy at 298.15 K (Hartree): -423.012277
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -1832.2955320591
Atomization energy at 298.15 K (kcal/mol): -1843.841697659
Atomization enthalpy at 298.15 K (kcal/mol): -1854.510605677
Atomization free energy at 298.15 K (kcal/mol): -1703.513742516