Molecule SMILES: C1CC2OC2CC=C1
Rotational constants A, B, C (GHz): 2.80679, 2.47035, 1.57226
Dipole moment mu (Debye): 1.6449
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 855.7426
Zero-point vibrational energy (Hartree): 0.15604
Internal energy at 0 K (Hartree): -347.79597
Internal energy at 298.15 K (Hartree): -347.789027
Enthalpy at 298.15 K (Hartree): -347.788083
Free energy at 298.15 K (Hartree): -347.827135
Heat capacity at 298.15 K (cal/mol K): 27.126
Atomization energy at 0 K (kcal/mol): -1757.813978813
Atomization energy at 298.15 K (kcal/mol): -1769.455525781
Atomization enthalpy at 298.15 K (kcal/mol): -1779.532065303
Atomization free energy at 298.15 K (kcal/mol): -1637.242517026