Molecule SMILES: CC1CC(C1)C1CC1O
Rotational constants A, B, C (GHz): 3.46902, 0.87815, 0.80316
Dipole moment mu (Debye): 1.3481
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1543.6091
Zero-point vibrational energy (Hartree): 0.205385
Internal energy at 0 K (Hartree): -388.264212
Internal energy at 298.15 K (Hartree): -388.254644
Enthalpy at 298.15 K (Hartree): -388.2537
Free energy at 298.15 K (Hartree): -388.298914
Heat capacity at 298.15 K (cal/mol K): 36.618
Atomization energy at 0 K (kcal/mol): -2147.1067572151
Atomization energy at 298.15 K (kcal/mol): -2161.5444842871
Atomization enthalpy at 298.15 K (kcal/mol): -2174.585376325
Atomization free energy at 298.15 K (kcal/mol): -1992.8857528121