Molecule SMILES: CC1(CC1)C1CC1CO
Rotational constants A, B, C (GHz): 2.28759, 1.30294, 0.9809
Dipole moment mu (Debye): 1.4329
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1314.8107
Zero-point vibrational energy (Hartree): 0.20511
Internal energy at 0 K (Hartree): -388.25716
Internal energy at 298.15 K (Hartree): -388.247398
Enthalpy at 298.15 K (Hartree): -388.246454
Free energy at 298.15 K (Hartree): -388.291774
Heat capacity at 298.15 K (cal/mol K): 37.662
Atomization energy at 0 K (kcal/mol): -2142.6815637471
Atomization energy at 298.15 K (kcal/mol): -2156.9975540731
Atomization enthalpy at 298.15 K (kcal/mol): -2170.038446111
Atomization free energy at 298.15 K (kcal/mol): -1988.405338552