Molecule SMILES: COCCc1ccno1
Rotational constants A, B, C (GHz): 5.75733, 0.69986, 0.66321
Dipole moment mu (Debye): 2.6179
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1688.9133
Zero-point vibrational energy (Hartree): 0.1473
Internal energy at 0 K (Hartree): -439.071603
Internal energy at 298.15 K (Hartree): -439.062666
Enthalpy at 298.15 K (Hartree): -439.061721
Free energy at 298.15 K (Hartree): -439.106905
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1741.6480919551
Atomization energy at 298.15 K (kcal/mol): -1752.037758468
Atomization enthalpy at 298.15 K (kcal/mol): -1762.113042972
Atomization free energy at 298.15 K (kcal/mol): -1620.6668667911