Molecule SMILES: C1C2OC3C=CCCC123
Rotational constants A, B, C (GHz): 2.91709, 1.78118, 1.29303
Dipole moment mu (Debye): 2.1065
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1005.5955
Zero-point vibrational energy (Hartree): 0.161485
Internal energy at 0 K (Hartree): -385.862753
Internal energy at 298.15 K (Hartree): -385.855657
Enthalpy at 298.15 K (Hartree): -385.854712
Free energy at 298.15 K (Hartree): -385.894018
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1895.872861412
Atomization energy at 298.15 K (kcal/mol): -1908.307579756
Atomization enthalpy at 298.15 K (kcal/mol): -1918.975860265
Atomization free energy at 298.15 K (kcal/mol): -1766.23703212