Molecule SMILES: COCCC1=CCOC1
Rotational constants A, B, C (GHz): 5.11795, 0.64575, 0.61271
Dipole moment mu (Debye): 1.4861
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1861.3064
Zero-point vibrational energy (Hartree): 0.181599
Internal energy at 0 K (Hartree): -424.216167
Internal energy at 298.15 K (Hartree): -424.206328
Enthalpy at 298.15 K (Hartree): -424.205384
Free energy at 298.15 K (Hartree): -424.252405
Heat capacity at 298.15 K (cal/mol K): 34.133
Atomization energy at 0 K (kcal/mol): -1980.6248544611
Atomization energy at 298.15 K (kcal/mol): -1993.1147935971
Atomization enthalpy at 298.15 K (kcal/mol): -2004.969693625
Atomization free energy at 298.15 K (kcal/mol): -1840.482641982