Molecule SMILES: CC1CC2(CC=CC2)O1
Rotational constants A, B, C (GHz): 4.03932, 1.10481, 1.03676
Dipole moment mu (Debye): 1.5486
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1255.8843
Zero-point vibrational energy (Hartree): 0.182587
Internal energy at 0 K (Hartree): -387.097035
Internal energy at 298.15 K (Hartree): -387.08856
Enthalpy at 298.15 K (Hartree): -387.087616
Free energy at 298.15 K (Hartree): -387.130572
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -2042.5443050361
Atomization energy at 298.15 K (kcal/mol): -2055.8907939571
Atomization enthalpy at 298.15 K (kcal/mol): -2067.745693985
Atomization free energy at 298.15 K (kcal/mol): -1900.96321442