Molecule SMILES: CC1CC2C3CC1C23O
Rotational constants A, B, C (GHz): 2.86912, 1.39676, 1.3712
Dipole moment mu (Debye): 1.3566
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1084.103
Zero-point vibrational energy (Hartree): 0.183874
Internal energy at 0 K (Hartree): -387.071901
Internal energy at 298.15 K (Hartree): -387.063874
Enthalpy at 298.15 K (Hartree): -387.06293
Free energy at 298.15 K (Hartree): -387.103802
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -2026.7724938301
Atomization energy at 298.15 K (kcal/mol): -2040.4001067831
Atomization enthalpy at 298.15 K (kcal/mol): -2052.255006811
Atomization free energy at 298.15 K (kcal/mol): -1884.16479849