Molecule SMILES: CC12C=CCC3C1OC23
Rotational constants A, B, C (GHz): 2.77477, 1.97152, 1.3354
Dipole moment mu (Debye): 1.944
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 980.4583
Zero-point vibrational energy (Hartree): 0.16038
Internal energy at 0 K (Hartree): -385.839448
Internal energy at 298.15 K (Hartree): -385.832338
Enthalpy at 298.15 K (Hartree): -385.831393
Free energy at 298.15 K (Hartree): -385.870391
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1881.2487641671
Atomization energy at 298.15 K (kcal/mol): -1893.6746973851
Atomization enthalpy at 298.15 K (kcal/mol): -1904.342977894
Atomization free energy at 298.15 K (kcal/mol): -1751.4108769771