Molecule SMILES: COCCc1ccon1
Rotational constants A, B, C (GHz): 5.77143, 0.6798, 0.6515
Dipole moment mu (Debye): 3.1756
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1714.6611
Zero-point vibrational energy (Hartree): 0.147285
Internal energy at 0 K (Hartree): -439.069548
Internal energy at 298.15 K (Hartree): -439.060653
Enthalpy at 298.15 K (Hartree): -439.059709
Free energy at 298.15 K (Hartree): -439.104723
Heat capacity at 298.15 K (cal/mol K): 31.073
Atomization energy at 0 K (kcal/mol): -1740.35856096
Atomization energy at 298.15 K (kcal/mol): -1750.7745828511
Atomization enthalpy at 298.15 K (kcal/mol): -1760.850494864
Atomization free energy at 298.15 K (kcal/mol): -1619.297642153