Molecule SMILES: CC1=CC=CCCOC1
Rotational constants A, B, C (GHz): 2.44448, 1.48758, 1.06894
Dipole moment mu (Debye): 1.2307
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1206.1655
Zero-point vibrational energy (Hartree): 0.183571
Internal energy at 0 K (Hartree): -387.094256
Internal energy at 298.15 K (Hartree): -387.085648
Enthalpy at 298.15 K (Hartree): -387.084704
Free energy at 298.15 K (Hartree): -387.127161
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -2040.800457525
Atomization energy at 298.15 K (kcal/mol): -2054.0634877491
Atomization enthalpy at 298.15 K (kcal/mol): -2065.918387777
Atomization free energy at 298.15 K (kcal/mol): -1898.8227812211