Molecule SMILES: CC1(C)CC(O)C=C1
Rotational constants A, B, C (GHz): 3.63868, 1.44249, 1.37692
Dipole moment mu (Debye): 1.6805
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1021.9471
Zero-point vibrational energy (Hartree): 0.176561
Internal energy at 0 K (Hartree): -349.021157
Internal energy at 298.15 K (Hartree): -349.012654
Enthalpy at 298.15 K (Hartree): -349.01171
Free energy at 298.15 K (Hartree): -349.053778
Heat capacity at 298.15 K (cal/mol K): 32.979
Atomization energy at 0 K (kcal/mol): -1898.7782280821
Atomization energy at 298.15 K (kcal/mol): -1911.2179664981
Atomization enthalpy at 298.15 K (kcal/mol): -1922.48049803
Atomization free energy at 298.15 K (kcal/mol): -1765.7494576271