Molecule SMILES: CC1(C)CC1C1CC1O
Rotational constants A, B, C (GHz): 2.95213, 0.96303, 0.88292
Dipole moment mu (Debye): 1.4156
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1461.9056
Zero-point vibrational energy (Hartree): 0.203803
Internal energy at 0 K (Hartree): -388.264383
Internal energy at 298.15 K (Hartree): -388.254234
Enthalpy at 298.15 K (Hartree): -388.25329
Free energy at 298.15 K (Hartree): -388.299476
Heat capacity at 298.15 K (cal/mol K): 38.689
Atomization energy at 0 K (kcal/mol): -2147.2140612541
Atomization energy at 298.15 K (kcal/mol): -2161.2872055971
Atomization enthalpy at 298.15 K (kcal/mol): -2174.328097635
Atomization free energy at 298.15 K (kcal/mol): -1993.2384128701