Molecule SMILES: C1C2CC11CC=CC1O2
Rotational constants A, B, C (GHz): 3.24338, 1.81653, 1.47995
Dipole moment mu (Debye): 1.7315
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 931.2597
Zero-point vibrational energy (Hartree): 0.162606
Internal energy at 0 K (Hartree): -385.86495
Internal energy at 298.15 K (Hartree): -385.858608
Enthalpy at 298.15 K (Hartree): -385.857664
Free energy at 298.15 K (Hartree): -385.895192
Heat capacity at 298.15 K (cal/mol K): 27.691
Atomization energy at 0 K (kcal/mol): -1897.2514986851
Atomization energy at 298.15 K (kcal/mol): -1910.1593588151
Atomization enthalpy at 298.15 K (kcal/mol): -1920.828266833
Atomization free energy at 298.15 K (kcal/mol): -1766.9737276861