Molecule SMILES: CC1(C)CC(C)(O)C=C1
Rotational constants A, B, C (GHz): 2.75972, 1.22585, 1.15639
Dipole moment mu (Debye): 1.2129
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1244.1668
Zero-point vibrational energy (Hartree): 0.203693
Internal energy at 0 K (Hartree): -388.315055
Internal energy at 298.15 K (Hartree): -388.305077
Enthalpy at 298.15 K (Hartree): -388.304133
Free energy at 298.15 K (Hartree): -388.348833
Heat capacity at 298.15 K (cal/mol K): 39.269
Atomization energy at 0 K (kcal/mol): -2179.011197302
Atomization energy at 298.15 K (kcal/mol): -2193.1916456841
Atomization enthalpy at 298.15 K (kcal/mol): -2206.232537722
Atomization free energy at 298.15 K (kcal/mol): -2024.2103745831