Molecule SMILES: COc1c(nno1)CO
Rotational constants A, B, C (GHz): 2.366, 1.39761, 0.9368
Dipole moment mu (Debye): 2.8725
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1211.653
Zero-point vibrational energy (Hartree): 0.110489
Internal energy at 0 K (Hartree): -491.043208
Internal energy at 298.15 K (Hartree): -491.034124
Enthalpy at 298.15 K (Hartree): -491.03318
Free energy at 298.15 K (Hartree): -491.078129
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1438.8925697071
Atomization energy at 298.15 K (kcal/mol): -1446.5230791471
Atomization enthalpy at 298.15 K (kcal/mol): -1454.8200031451
Atomization free energy at 298.15 K (kcal/mol): -1337.1645756811