Molecule SMILES: CC1=C2CCC2CC1O
Rotational constants A, B, C (GHz): 2.64502, 1.44102, 1.0301
Dipole moment mu (Debye): 1.7212
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1211.0834
Zero-point vibrational energy (Hartree): 0.183019
Internal energy at 0 K (Hartree): -387.081172
Internal energy at 298.15 K (Hartree): -387.072445
Enthalpy at 298.15 K (Hartree): -387.071501
Free energy at 298.15 K (Hartree): -387.114347
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -2032.590129769
Atomization energy at 298.15 K (kcal/mol): -2045.7784864221
Atomization enthalpy at 298.15 K (kcal/mol): -2057.63338645
Atomization free energy at 298.15 K (kcal/mol): -1890.7818808951