Molecule SMILES: CC1C2COC1C1OC21
Rotational constants A, B, C (GHz): 2.78435, 1.76598, 1.58016
Dipole moment mu (Debye): 1.1685
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 938.7015
Zero-point vibrational energy (Hartree): 0.161684
Internal energy at 0 K (Hartree): -423.008306
Internal energy at 298.15 K (Hartree): -423.001333
Enthalpy at 298.15 K (Hartree): -423.000389
Free energy at 298.15 K (Hartree): -423.039268
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1850.5328261261
Atomization energy at 298.15 K (kcal/mol): -1863.044100568
Atomization enthalpy at 298.15 K (kcal/mol): -1873.713008586
Atomization free energy at 298.15 K (kcal/mol): -1720.450837935