Molecule SMILES: CC12C=CCC3OC1C23
Rotational constants A, B, C (GHz): 2.78953, 1.89911, 1.40249
Dipole moment mu (Debye): 1.5801
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 976.0097
Zero-point vibrational energy (Hartree): 0.160687
Internal energy at 0 K (Hartree): -385.866016
Internal energy at 298.15 K (Hartree): -385.858801
Enthalpy at 298.15 K (Hartree): -385.857857
Free energy at 298.15 K (Hartree): -385.897081
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1897.9204232791
Atomization energy at 298.15 K (kcal/mol): -1910.2804680521
Atomization enthalpy at 298.15 K (kcal/mol): -1920.94937607
Atomization free energy at 298.15 K (kcal/mol): -1768.1590921871