Molecule SMILES: COCCn1cccc1
Rotational constants A, B, C (GHz): 5.4051, 0.70641, 0.68202
Dipole moment mu (Debye): 1.8711
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1702.8093
Zero-point vibrational energy (Hartree): 0.171454
Internal energy at 0 K (Hartree): -403.167823
Internal energy at 298.15 K (Hartree): -403.15857
Enthalpy at 298.15 K (Hartree): -403.157626
Free energy at 298.15 K (Hartree): -403.20335
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -1938.360240784
Atomization energy at 298.15 K (kcal/mol): -1950.32934745
Atomization enthalpy at 298.15 K (kcal/mol): -1961.591251473
Atomization free energy at 298.15 K (kcal/mol): -1804.4052670451