Molecule SMILES: C(CC1CC1)CC1CO1
Rotational constants A, B, C (GHz): 5.48948, 0.54399, 0.52109
Dipole moment mu (Debye): 1.7144
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.356
Electronic spatial extent r2 (Bohr^2): 2157.0523
Zero-point vibrational energy (Hartree): 0.205094
Internal energy at 0 K (Hartree): -388.258066
Internal energy at 298.15 K (Hartree): -388.248223
Enthalpy at 298.15 K (Hartree): -388.247278
Free energy at 298.15 K (Hartree): -388.294354
Heat capacity at 298.15 K (cal/mol K): 35.853
Atomization energy at 0 K (kcal/mol): -2143.2500869011
Atomization energy at 298.15 K (kcal/mol): -2157.5152489981
Atomization enthalpy at 298.15 K (kcal/mol): -2170.555513527
Atomization free energy at 298.15 K (kcal/mol): -1990.0243117721