Molecule SMILES: CC1CC=C(C)C(O)C1
Rotational constants A, B, C (GHz): 2.7176, 1.20937, 0.88713
Dipole moment mu (Debye): 1.3416
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1385.1454
Zero-point vibrational energy (Hartree): 0.205722
Internal energy at 0 K (Hartree): -388.318896
Internal energy at 298.15 K (Hartree): -388.309231
Enthalpy at 298.15 K (Hartree): -388.308287
Free energy at 298.15 K (Hartree): -388.352813
Heat capacity at 298.15 K (cal/mol K): 37.412
Atomization energy at 0 K (kcal/mol): -2181.4214593711
Atomization energy at 298.15 K (kcal/mol): -2195.7983180701
Atomization enthalpy at 298.15 K (kcal/mol): -2208.839210108
Atomization free energy at 298.15 K (kcal/mol): -2026.7078604031