Molecule SMILES: c1c(nno1)OCC=O
Rotational constants A, B, C (GHz): 7.45706, 0.74389, 0.67928
Dipole moment mu (Debye): 2.7632
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1498.6121
Zero-point vibrational energy (Hartree): 0.086707
Internal energy at 0 K (Hartree): -489.842221
Internal energy at 298.15 K (Hartree): -489.834109
Enthalpy at 298.15 K (Hartree): -489.833165
Free energy at 298.15 K (Hartree): -489.877075
Heat capacity at 298.15 K (cal/mol K): 27.119
Atomization energy at 0 K (kcal/mol): -1313.1140382381
Atomization energy at 298.15 K (kcal/mol): -1319.577380938
Atomization enthalpy at 298.15 K (kcal/mol): -1326.688312926
Atomization free energy at 298.15 K (kcal/mol): -1224.7149628811