Molecule SMILES: CC12OCC=C1CC=C2
Rotational constants A, B, C (GHz): 2.6701, 1.77789, 1.40005
Dipole moment mu (Debye): 1.5855
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 999.4194
Zero-point vibrational energy (Hartree): 0.160131
Internal energy at 0 K (Hartree): -385.898959
Internal energy at 298.15 K (Hartree): -385.891273
Enthalpy at 298.15 K (Hartree): -385.890329
Free energy at 298.15 K (Hartree): -385.930673
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1918.592452266
Atomization energy at 298.15 K (kcal/mol): -1930.6569403
Atomization enthalpy at 298.15 K (kcal/mol): -1941.325848318
Atomization free energy at 298.15 K (kcal/mol): -1789.238374515