Molecule SMILES: CC1C2CC3OC2C13O
Rotational constants A, B, C (GHz): 2.48798, 1.92157, 1.43367
Dipole moment mu (Debye): 2.6334
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 971.3156
Zero-point vibrational energy (Hartree): 0.159793
Internal energy at 0 K (Hartree): -422.980851
Internal energy at 298.15 K (Hartree): -422.97317
Enthalpy at 298.15 K (Hartree): -422.972226
Free energy at 298.15 K (Hartree): -423.012541
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1833.304566531
Atomization energy at 298.15 K (kcal/mol): -1845.371564601
Atomization enthalpy at 298.15 K (kcal/mol): -1856.040472619
Atomization free energy at 298.15 K (kcal/mol): -1703.6794048921