Molecule SMILES: C1CC23CC=CC2(C1)O3
Rotational constants A, B, C (GHz): 3.28647, 1.70352, 1.39396
Dipole moment mu (Debye): 1.8478
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 978.6568
Zero-point vibrational energy (Hartree): 0.161676
Internal energy at 0 K (Hartree): -385.898253
Internal energy at 298.15 K (Hartree): -385.89132
Enthalpy at 298.15 K (Hartree): -385.890375
Free energy at 298.15 K (Hartree): -385.929088
Heat capacity at 298.15 K (cal/mol K): 29.082
Atomization energy at 0 K (kcal/mol): -1918.1494309121
Atomization energy at 298.15 K (kcal/mol): -1930.6864332231
Atomization enthalpy at 298.15 K (kcal/mol): -1941.354713732
Atomization free energy at 298.15 K (kcal/mol): -1788.2437727501