Molecule SMILES: C1C2CC11OCC=CC21
Rotational constants A, B, C (GHz): 3.1339, 1.79427, 1.43798
Dipole moment mu (Debye): 1.1728
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 954.092
Zero-point vibrational energy (Hartree): 0.162047
Internal energy at 0 K (Hartree): -385.834563
Internal energy at 298.15 K (Hartree): -385.827923
Enthalpy at 298.15 K (Hartree): -385.826979
Free energy at 298.15 K (Hartree): -385.865228
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1878.1833827021
Atomization energy at 298.15 K (kcal/mol): -1890.9042451501
Atomization enthalpy at 298.15 K (kcal/mol): -1901.573153168
Atomization free energy at 298.15 K (kcal/mol): -1748.17104801