Molecule SMILES: CCC1C2COC1C=C2
Rotational constants A, B, C (GHz): 3.00167, 1.34809, 1.28884
Dipole moment mu (Debye): 1.4513
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1120.9363
Zero-point vibrational energy (Hartree): 0.1847
Internal energy at 0 K (Hartree): -387.091117
Internal energy at 298.15 K (Hartree): -387.083262
Enthalpy at 298.15 K (Hartree): -387.082317
Free energy at 298.15 K (Hartree): -387.123413
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -2038.830706774
Atomization energy at 298.15 K (kcal/mol): -2052.5662512751
Atomization enthalpy at 298.15 K (kcal/mol): -2064.420523794
Atomization free energy at 298.15 K (kcal/mol): -1896.4708774891