Molecule SMILES: COC1C=CC(C)C1C
Rotational constants A, B, C (GHz): 3.23167, 1.12143, 0.92211
Dipole moment mu (Debye): 1.0755
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1371.4862
Zero-point vibrational energy (Hartree): 0.204993
Internal energy at 0 K (Hartree): -388.29491
Internal energy at 298.15 K (Hartree): -388.285104
Enthalpy at 298.15 K (Hartree): -388.28416
Free energy at 298.15 K (Hartree): -388.329408
Heat capacity at 298.15 K (cal/mol K): 37.056
Atomization energy at 0 K (kcal/mol): -2166.3700284971
Atomization energy at 298.15 K (kcal/mol): -2180.658408427
Atomization enthalpy at 298.15 K (kcal/mol): -2193.699300465
Atomization free energy at 298.15 K (kcal/mol): -2012.021012258