Molecule SMILES: CC1CC2C3OC3C12O
Rotational constants A, B, C (GHz): 2.15678, 1.8513, 1.5576
Dipole moment mu (Debye): 0.9856
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 982.4769
Zero-point vibrational energy (Hartree): 0.158084
Internal energy at 0 K (Hartree): -422.961651
Internal energy at 298.15 K (Hartree): -422.953498
Enthalpy at 298.15 K (Hartree): -422.952554
Free energy at 298.15 K (Hartree): -422.993732
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1821.2563937311
Atomization energy at 298.15 K (kcal/mol): -1833.0272075531
Atomization enthalpy at 298.15 K (kcal/mol): -1843.6961155711
Atomization free energy at 298.15 K (kcal/mol): -1691.8765881111