Molecule SMILES: CC1C2(C)CC2C1(C)O
Rotational constants A, B, C (GHz): 2.21858, 1.42849, 1.27687
Dipole moment mu (Debye): 1.1725
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1186.5008
Zero-point vibrational energy (Hartree): 0.20334
Internal energy at 0 K (Hartree): -388.274753
Internal energy at 298.15 K (Hartree): -388.264745
Enthalpy at 298.15 K (Hartree): -388.2638
Free energy at 298.15 K (Hartree): -388.308455
Heat capacity at 298.15 K (cal/mol K): 39.148
Atomization energy at 0 K (kcal/mol): -2153.721329584
Atomization energy at 298.15 K (kcal/mol): -2167.8829526961
Atomization enthalpy at 298.15 K (kcal/mol): -2180.923217225
Atomization free energy at 298.15 K (kcal/mol): -1998.8728161811