Molecule SMILES: OC12C3C1C1=CC2C3C1
Rotational constants A, B, C (GHz): 3.62264, 1.81223, 1.6927
Dipole moment mu (Debye): 0.6357
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1164
Electronic spatial extent r2 (Bohr^2): 849.6032
Zero-point vibrational energy (Hartree): 0.136427
Internal energy at 0 K (Hartree): -384.533482
Internal energy at 298.15 K (Hartree): -384.527042
Enthalpy at 298.15 K (Hartree): -384.526098
Free energy at 298.15 K (Hartree): -384.563604
Heat capacity at 298.15 K (cal/mol K): 27.988
Atomization energy at 0 K (kcal/mol): -1689.594965387
Atomization energy at 298.15 K (kcal/mol): -1700.6642241471
Atomization enthalpy at 298.15 K (kcal/mol): -1710.147140155
Atomization free energy at 298.15 K (kcal/mol): -1572.61285508