Molecule SMILES: CCOc1c(nno1)O
Rotational constants A, B, C (GHz): 3.44861, 1.08146, 0.83188
Dipole moment mu (Debye): 2.988
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1327.8468
Zero-point vibrational energy (Hartree): 0.110275
Internal energy at 0 K (Hartree): -491.046851
Internal energy at 298.15 K (Hartree): -491.037996
Enthalpy at 298.15 K (Hartree): -491.037052
Free energy at 298.15 K (Hartree): -491.081342
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1441.1785849941
Atomization energy at 298.15 K (kcal/mol): -1448.952793995
Atomization enthalpy at 298.15 K (kcal/mol): -1457.2497179931
Atomization free energy at 298.15 K (kcal/mol): -1339.180762098