Molecule SMILES: CC1(O)CC=CC2CC12
Rotational constants A, B, C (GHz): 2.44097, 1.6659, 1.35071
Dipole moment mu (Debye): 1.4474
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1060.6628
Zero-point vibrational energy (Hartree): 0.183258
Internal energy at 0 K (Hartree): -387.099135
Internal energy at 298.15 K (Hartree): -387.090724
Enthalpy at 298.15 K (Hartree): -387.089779
Free energy at 298.15 K (Hartree): -387.131319
Heat capacity at 298.15 K (cal/mol K): 34.383
Atomization energy at 0 K (kcal/mol): -2043.862073936
Atomization energy at 298.15 K (kcal/mol): -2057.2487234331
Atomization enthalpy at 298.15 K (kcal/mol): -2069.102995952
Atomization free energy at 298.15 K (kcal/mol): -1901.431963643