Molecule SMILES: C1C2CC(C12)C1CCO1
Rotational constants A, B, C (GHz): 4.45704, 1.00285, 0.89433
Dipole moment mu (Debye): 1.5119
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1353.8729
Zero-point vibrational energy (Hartree): 0.183698
Internal energy at 0 K (Hartree): -387.039176
Internal energy at 298.15 K (Hartree): -387.030987
Enthalpy at 298.15 K (Hartree): -387.030042
Free energy at 298.15 K (Hartree): -387.072826
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -2006.2372618051
Atomization energy at 298.15 K (kcal/mol): -2019.7632183001
Atomization enthalpy at 298.15 K (kcal/mol): -2031.617490819
Atomization free energy at 298.15 K (kcal/mol): -1864.7270797061