Molecule SMILES: C1C2C1C1C=CCOC21
Rotational constants A, B, C (GHz): 3.15748, 1.6812, 1.36646
Dipole moment mu (Debye): 1.1965
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 987.4989
Zero-point vibrational energy (Hartree): 0.161797
Internal energy at 0 K (Hartree): -385.860624
Internal energy at 298.15 K (Hartree): -385.853649
Enthalpy at 298.15 K (Hartree): -385.852705
Free energy at 298.15 K (Hartree): -385.89184
Heat capacity at 298.15 K (cal/mol K): 28.663
Atomization energy at 0 K (kcal/mol): -1894.536894751
Atomization energy at 298.15 K (kcal/mol): -1907.0475416841
Atomization enthalpy at 298.15 K (kcal/mol): -1917.716449702
Atomization free energy at 298.15 K (kcal/mol): -1764.8703175181