Molecule SMILES: CC1CC=C(C)C1O
Rotational constants A, B, C (GHz): 3.26465, 1.7469, 1.28391
Dipole moment mu (Debye): 1.4049
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1018.5179
Zero-point vibrational energy (Hartree): 0.176857
Internal energy at 0 K (Hartree): -349.027791
Internal energy at 298.15 K (Hartree): -349.019116
Enthalpy at 298.15 K (Hartree): -349.018172
Free energy at 298.15 K (Hartree): -349.06052
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1902.941122788
Atomization energy at 298.15 K (kcal/mol): -1915.2729296561
Atomization enthalpy at 298.15 K (kcal/mol): -1926.535461188
Atomization free energy at 298.15 K (kcal/mol): -1769.9801233051