Molecule SMILES: OC1COC2C3CC3C12
Rotational constants A, B, C (GHz): 2.48878, 1.90086, 1.42286
Dipole moment mu (Debye): 1.3927
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 967.7484
Zero-point vibrational energy (Hartree): 0.160993
Internal energy at 0 K (Hartree): -422.984433
Internal energy at 298.15 K (Hartree): -422.976844
Enthalpy at 298.15 K (Hartree): -422.9759
Free energy at 298.15 K (Hartree): -423.016611
Heat capacity at 298.15 K (cal/mol K): 29.976
Atomization energy at 0 K (kcal/mol): -1835.5523037691
Atomization energy at 298.15 K (kcal/mol): -1847.677032667
Atomization enthalpy at 298.15 K (kcal/mol): -1858.345940685
Atomization free energy at 298.15 K (kcal/mol): -1706.233366522