Molecule SMILES: CC12CC1C1(O)CC2C1
Rotational constants A, B, C (GHz): 2.93541, 1.53087, 1.37169
Dipole moment mu (Debye): 1.3443
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1048.8585
Zero-point vibrational energy (Hartree): 0.18354
Internal energy at 0 K (Hartree): -387.057099
Internal energy at 298.15 K (Hartree): -387.049245
Enthalpy at 298.15 K (Hartree): -387.0483
Free energy at 298.15 K (Hartree): -387.088614
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -2017.484105612
Atomization energy at 298.15 K (kcal/mol): -2031.2202776221
Atomization enthalpy at 298.15 K (kcal/mol): -2043.074550141
Atomization free energy at 298.15 K (kcal/mol): -1874.6341917981