Molecule SMILES: CC1C2OC2CC11CO1
Rotational constants A, B, C (GHz): 2.53108, 1.73772, 1.26083
Dipole moment mu (Debye): 0.9571
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 1036.5499
Zero-point vibrational energy (Hartree): 0.159386
Internal energy at 0 K (Hartree): -423.001682
Internal energy at 298.15 K (Hartree): -422.993851
Enthalpy at 298.15 K (Hartree): -422.992907
Free energy at 298.15 K (Hartree): -423.033922
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1846.3762065101
Atomization energy at 298.15 K (kcal/mol): -1858.34907823
Atomization enthalpy at 298.15 K (kcal/mol): -1869.017986248
Atomization free energy at 298.15 K (kcal/mol): -1717.096174821