Molecule SMILES: CCC1=CC=CCCC1
Rotational constants A, B, C (GHz): 3.03486, 1.07556, 0.86799
Dipole moment mu (Debye): 0.6913
Isotropic polarizability alpha (Bohr^3): 97.97
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1437.9297
Zero-point vibrational energy (Hartree): 0.207597
Internal energy at 0 K (Hartree): -351.182105
Internal energy at 298.15 K (Hartree): -351.172934
Enthalpy at 298.15 K (Hartree): -351.17199
Free energy at 298.15 K (Hartree): -351.216386
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -2232.259728515
Atomization energy at 298.15 K (kcal/mol): -2246.9472041691
Atomization enthalpy at 298.15 K (kcal/mol): -2259.988096207
Atomization free energy at 298.15 K (kcal/mol): -2078.0305664951