Molecule SMILES: CC1=C2COC2COC1
Rotational constants A, B, C (GHz): 2.24811, 1.82845, 1.07873
Dipole moment mu (Debye): 2.1188
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1122.7006
Zero-point vibrational energy (Hartree): 0.159963
Internal energy at 0 K (Hartree): -423.000259
Internal energy at 298.15 K (Hartree): -422.992154
Enthalpy at 298.15 K (Hartree): -422.99121
Free energy at 298.15 K (Hartree): -423.032782
Heat capacity at 298.15 K (cal/mol K): 30.9
Atomization energy at 0 K (kcal/mol): -1845.4832612031
Atomization energy at 298.15 K (kcal/mol): -1857.2841954571
Atomization enthalpy at 298.15 K (kcal/mol): -1867.9531034751
Atomization free energy at 298.15 K (kcal/mol): -1716.380814561