Molecule SMILES: CC1C2OCCOC12C
Rotational constants A, B, C (GHz): 2.06647, 1.738, 1.42551
Dipole moment mu (Debye): 0.7606
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1074.3197
Zero-point vibrational energy (Hartree): 0.181962
Internal energy at 0 K (Hartree): -424.206607
Internal energy at 298.15 K (Hartree): -424.197498
Enthalpy at 298.15 K (Hartree): -424.196554
Free energy at 298.15 K (Hartree): -424.240494
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1974.6258684211
Atomization energy at 298.15 K (kcal/mol): -1987.573889127
Atomization enthalpy at 298.15 K (kcal/mol): -1999.428789155
Atomization free energy at 298.15 K (kcal/mol): -1833.008382283