Molecule SMILES: C1CC23CC1C=CC2O3
Rotational constants A, B, C (GHz): 2.40728, 2.23323, 1.57678
Dipole moment mu (Debye): 2.4094
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 910.0061
Zero-point vibrational energy (Hartree): 0.162809
Internal energy at 0 K (Hartree): -385.862323
Internal energy at 298.15 K (Hartree): -385.855821
Enthalpy at 298.15 K (Hartree): -385.854877
Free energy at 298.15 K (Hartree): -385.892665
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1895.6030325421
Atomization energy at 298.15 K (kcal/mol): -1908.4104912321
Atomization enthalpy at 298.15 K (kcal/mol): -1919.07939925
Atomization free energy at 298.15 K (kcal/mol): -1765.3880124431