Molecule SMILES: CC1=CCC2COC1C2
Rotational constants A, B, C (GHz): 2.58845, 1.70315, 1.35682
Dipole moment mu (Debye): 1.4591
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1052.7586
Zero-point vibrational energy (Hartree): 0.185534
Internal energy at 0 K (Hartree): -387.116879
Internal energy at 298.15 K (Hartree): -387.109187
Enthalpy at 298.15 K (Hartree): -387.108243
Free energy at 298.15 K (Hartree): -387.148747
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -2054.996593632
Atomization energy at 298.15 K (kcal/mol): -2068.8344221001
Atomization enthalpy at 298.15 K (kcal/mol): -2080.689322128
Atomization free energy at 298.15 K (kcal/mol): -1912.3681904951