Molecule SMILES: C1C=CCC1=C2COC2
Rotational constants A, B, C (GHz): 4.63573, 0.96856, 0.81751
Dipole moment mu (Debye): 2.0446
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1382.7866
Zero-point vibrational energy (Hartree): 0.159571
Internal energy at 0 K (Hartree): -385.875568
Internal energy at 298.15 K (Hartree): -385.867424
Enthalpy at 298.15 K (Hartree): -385.86648
Free energy at 298.15 K (Hartree): -385.909103
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1903.914389247
Atomization energy at 298.15 K (kcal/mol): -1915.6914781591
Atomization enthalpy at 298.15 K (kcal/mol): -1926.360386177
Atomization free energy at 298.15 K (kcal/mol): -1775.703005385