Molecule SMILES: OC12CC1CC=CC=C2
Rotational constants A, B, C (GHz): 2.76502, 1.59531, 1.20014
Dipole moment mu (Debye): 1.1357
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1068.6392
Zero-point vibrational energy (Hartree): 0.160493
Internal energy at 0 K (Hartree): -385.884453
Internal energy at 298.15 K (Hartree): -385.876558
Enthalpy at 298.15 K (Hartree): -385.875614
Free energy at 298.15 K (Hartree): -385.916418
Heat capacity at 298.15 K (cal/mol K): 31.948
Atomization energy at 0 K (kcal/mol): -1909.4898067121
Atomization energy at 298.15 K (kcal/mol): -1921.4231453651
Atomization enthalpy at 298.15 K (kcal/mol): -1932.092053383
Atomization free energy at 298.15 K (kcal/mol): -1780.2932337201