Molecule SMILES: C1CC2=CCC3OC1C23
Rotational constants A, B, C (GHz): 2.87005, 2.06296, 1.48808
Dipole moment mu (Debye): 1.3075
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 922.9008
Zero-point vibrational energy (Hartree): 0.162951
Internal energy at 0 K (Hartree): -385.883806
Internal energy at 298.15 K (Hartree): -385.877358
Enthalpy at 298.15 K (Hartree): -385.876414
Free energy at 298.15 K (Hartree): -385.914287
Heat capacity at 298.15 K (cal/mol K): 27.374
Atomization energy at 0 K (kcal/mol): -1909.0838083891
Atomization energy at 298.15 K (kcal/mol): -1921.9251525651
Atomization enthalpy at 298.15 K (kcal/mol): -1932.594060583
Atomization free energy at 298.15 K (kcal/mol): -1778.9560120411