Molecule SMILES: C1CC2(O1)C1C3CC1C23
Rotational constants A, B, C (GHz): 4.9205, 1.28628, 1.18765
Dipole moment mu (Debye): 1.5528
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1084.2049
Zero-point vibrational energy (Hartree): 0.160394
Internal energy at 0 K (Hartree): -385.795688
Internal energy at 298.15 K (Hartree): -385.788657
Enthalpy at 298.15 K (Hartree): -385.787713
Free energy at 298.15 K (Hartree): -385.827401
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -1853.788970327
Atomization energy at 298.15 K (kcal/mol): -1866.264476756
Atomization enthalpy at 298.15 K (kcal/mol): -1876.933384774
Atomization free energy at 298.15 K (kcal/mol): -1724.434265067