Molecule SMILES: CC1(CC2CC2O)CO1
Rotational constants A, B, C (GHz): 3.44153, 0.89285, 0.82547
Dipole moment mu (Debye): 2.2078
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1469.3199
Zero-point vibrational energy (Hartree): 0.180336
Internal energy at 0 K (Hartree): -424.188546
Internal energy at 298.15 K (Hartree): -424.178812
Enthalpy at 298.15 K (Hartree): -424.177867
Free energy at 298.15 K (Hartree): -424.223762
Heat capacity at 298.15 K (cal/mol K): 36.293
Atomization energy at 0 K (kcal/mol): -1963.292428372
Atomization energy at 298.15 K (kcal/mol): -1975.8482559531
Atomization enthalpy at 298.15 K (kcal/mol): -1987.702528472
Atomization free energy at 298.15 K (kcal/mol): -1822.5089016951