Molecule SMILES: CC1=CC2CCC1(C)O2
Rotational constants A, B, C (GHz): 2.35768, 1.82062, 1.43131
Dipole moment mu (Debye): 1.6291
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1038.1909
Zero-point vibrational energy (Hartree): 0.183416
Internal energy at 0 K (Hartree): -387.110052
Internal energy at 298.15 K (Hartree): -387.101807
Enthalpy at 298.15 K (Hartree): -387.100863
Free energy at 298.15 K (Hartree): -387.142174
Heat capacity at 298.15 K (cal/mol K): 33.178
Atomization energy at 0 K (kcal/mol): -2050.7125896891
Atomization energy at 298.15 K (kcal/mol): -2064.2034056801
Atomization enthalpy at 298.15 K (kcal/mol): -2076.058305708
Atomization free energy at 298.15 K (kcal/mol): -1908.2435738381