Molecule SMILES: CCC12C3OC1C=CC23
Rotational constants A, B, C (GHz): 2.81743, 1.54599, 1.37964
Dipole moment mu (Debye): 1.7712
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1036.8938
Zero-point vibrational energy (Hartree): 0.15968
Internal energy at 0 K (Hartree): -385.849797
Internal energy at 298.15 K (Hartree): -385.842105
Enthalpy at 298.15 K (Hartree): -385.841161
Free energy at 298.15 K (Hartree): -385.882053
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1887.7428548081
Atomization energy at 298.15 K (kcal/mol): -1899.8035777881
Atomization enthalpy at 298.15 K (kcal/mol): -1910.472485806
Atomization free energy at 298.15 K (kcal/mol): -1758.728886935