Molecule SMILES: CC1C2CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.3412, 1.5447, 1.46731
Dipole moment mu (Debye): 1.3927
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1008.5331
Zero-point vibrational energy (Hartree): 0.186107
Internal energy at 0 K (Hartree): -387.031485
Internal energy at 298.15 K (Hartree): -387.024606
Enthalpy at 298.15 K (Hartree): -387.023662
Free energy at 298.15 K (Hartree): -387.062257
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -2001.411090086
Atomization energy at 298.15 K (kcal/mol): -2015.7590833711
Atomization enthalpy at 298.15 K (kcal/mol): -2027.613983399
Atomization free energy at 298.15 K (kcal/mol): -1858.0949370851