Molecule SMILES: COC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.33924, 1.71223, 1.44619
Dipole moment mu (Debye): 1.0803
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 913.9211
Zero-point vibrational energy (Hartree): 0.15406
Internal energy at 0 K (Hartree): -347.787892
Internal energy at 298.15 K (Hartree): -347.780498
Enthalpy at 298.15 K (Hartree): -347.779553
Free energy at 298.15 K (Hartree): -347.819285
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1752.744961111
Atomization energy at 298.15 K (kcal/mol): -1764.10350152
Atomization enthalpy at 298.15 K (kcal/mol): -1774.179413533
Atomization free energy at 298.15 K (kcal/mol): -1632.316571376