Molecule SMILES: OC1C2CC3C=CC1C23
Rotational constants A, B, C (GHz): 2.48107, 2.04136, 1.65655
Dipole moment mu (Debye): 1.6211
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 906.852
Zero-point vibrational energy (Hartree): 0.162413
Internal energy at 0 K (Hartree): -385.871341
Internal energy at 298.15 K (Hartree): -385.864571
Enthalpy at 298.15 K (Hartree): -385.863627
Free energy at 298.15 K (Hartree): -385.902138
Heat capacity at 298.15 K (cal/mol K): 28.676
Atomization energy at 0 K (kcal/mol): -1901.261908704
Atomization energy at 298.15 K (kcal/mol): -1913.9011949821
Atomization enthalpy at 298.15 K (kcal/mol): -1924.570103
Atomization free energy at 298.15 K (kcal/mol): -1771.3324052