Molecule SMILES: C1CC=CC=CCOC1
Rotational constants A, B, C (GHz): 2.09299, 1.72694, 1.09523
Dipole moment mu (Debye): 1.3455
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1159.6403
Zero-point vibrational energy (Hartree): 0.184422
Internal energy at 0 K (Hartree): -387.079532
Internal energy at 298.15 K (Hartree): -387.071152
Enthalpy at 298.15 K (Hartree): -387.070208
Free energy at 298.15 K (Hartree): -387.112243
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -2031.561015009
Atomization energy at 298.15 K (kcal/mol): -2044.967117285
Atomization enthalpy at 298.15 K (kcal/mol): -2056.822017313
Atomization free energy at 298.15 K (kcal/mol): -1889.461601959