Molecule SMILES: CC1=CCC=CCOC1
Rotational constants A, B, C (GHz): 2.31266, 1.60582, 1.10102
Dipole moment mu (Debye): 1.5163
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1172.7734
Zero-point vibrational energy (Hartree): 0.183558
Internal energy at 0 K (Hartree): -387.082863
Internal energy at 298.15 K (Hartree): -387.074109
Enthalpy at 298.15 K (Hartree): -387.073165
Free energy at 298.15 K (Hartree): -387.116187
Heat capacity at 298.15 K (cal/mol K): 33.734
Atomization energy at 0 K (kcal/mol): -2033.651247488
Atomization energy at 298.15 K (kcal/mol): -2046.8226613981
Atomization enthalpy at 298.15 K (kcal/mol): -2058.677561426
Atomization free energy at 298.15 K (kcal/mol): -1891.9364974551