Molecule SMILES: OC1C=C2C=CC3C1C23
Rotational constants A, B, C (GHz): 3.07854, 1.70649, 1.54231
Dipole moment mu (Debye): 1.6577
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 914.9933
Zero-point vibrational energy (Hartree): 0.137525
Internal energy at 0 K (Hartree): -384.618704
Internal energy at 298.15 K (Hartree): -384.611901
Enthalpy at 298.15 K (Hartree): -384.610957
Free energy at 298.15 K (Hartree): -384.649614
Heat capacity at 298.15 K (cal/mol K): 28.277
Atomization energy at 0 K (kcal/mol): -1743.072537385
Atomization energy at 298.15 K (kcal/mol): -1753.914010378
Atomization enthalpy at 298.15 K (kcal/mol): -1763.396926386
Atomization free energy at 298.15 K (kcal/mol): -1626.58490417