Molecule SMILES: CC1CC(O)(C1)C1CC1
Rotational constants A, B, C (GHz): 3.57007, 0.97467, 0.94225
Dipole moment mu (Debye): 1.4836
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1405.4631
Zero-point vibrational energy (Hartree): 0.204727
Internal energy at 0 K (Hartree): -388.272978
Internal energy at 298.15 K (Hartree): -388.263401
Enthalpy at 298.15 K (Hartree): -388.262457
Free energy at 298.15 K (Hartree): -388.307154
Heat capacity at 298.15 K (cal/mol K): 37.322
Atomization energy at 0 K (kcal/mol): -2152.6075011091
Atomization energy at 298.15 K (kcal/mol): -2167.0395806
Atomization enthalpy at 298.15 K (kcal/mol): -2180.080472638
Atomization free energy at 298.15 K (kcal/mol): -1998.0564269721