Molecule SMILES: C1CC2C=CCCC2O1
Rotational constants A, B, C (GHz): 3.18026, 1.44729, 1.05697
Dipole moment mu (Debye): 1.2655
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1162.501
Zero-point vibrational energy (Hartree): 0.186185
Internal energy at 0 K (Hartree): -387.110525
Internal energy at 298.15 K (Hartree): -387.102931
Enthalpy at 298.15 K (Hartree): -387.101987
Free energy at 298.15 K (Hartree): -387.14262
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -2051.0094014461
Atomization energy at 298.15 K (kcal/mol): -2064.9087257961
Atomization enthalpy at 298.15 K (kcal/mol): -2076.763625824
Atomization free energy at 298.15 K (kcal/mol): -1908.5234428521