Molecule SMILES: CC1CC=CC1(C)CO
Rotational constants A, B, C (GHz): 2.2726, 1.36884, 1.08747
Dipole moment mu (Debye): 1.4943
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1246.2612
Zero-point vibrational energy (Hartree): 0.205189
Internal energy at 0 K (Hartree): -388.303832
Internal energy at 298.15 K (Hartree): -388.29401
Enthalpy at 298.15 K (Hartree): -388.293066
Free energy at 298.15 K (Hartree): -388.33797
Heat capacity at 298.15 K (cal/mol K): 37.888
Atomization energy at 0 K (kcal/mol): -2171.9686637951
Atomization energy at 298.15 K (kcal/mol): -2186.2470035811
Atomization enthalpy at 298.15 K (kcal/mol): -2199.287895619
Atomization free energy at 298.15 K (kcal/mol): -2017.3937443161