Molecule SMILES: CC1C2CC(C)=CC12O
Rotational constants A, B, C (GHz): 2.37407, 1.40047, 1.17127
Dipole moment mu (Debye): 1.3699
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1190.9445
Zero-point vibrational energy (Hartree): 0.181286
Internal energy at 0 K (Hartree): -387.095442
Internal energy at 298.15 K (Hartree): -387.086116
Enthalpy at 298.15 K (Hartree): -387.085171
Free energy at 298.15 K (Hartree): -387.12883
Heat capacity at 298.15 K (cal/mol K): 35.991
Atomization energy at 0 K (kcal/mol): -2041.5446831991
Atomization energy at 298.15 K (kcal/mol): -2054.3571619611
Atomization enthalpy at 298.15 K (kcal/mol): -2066.21143448
Atomization free energy at 298.15 K (kcal/mol): -1899.8700937421