Molecule SMILES: c1c(oc(n1)N)OC=O
Rotational constants A, B, C (GHz): 5.61138, 0.88934, 0.80084
Dipole moment mu (Debye): 3.3865
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1331.337
Zero-point vibrational energy (Hartree): 0.089245
Internal energy at 0 K (Hartree): -489.926972
Internal energy at 298.15 K (Hartree): -489.919072
Enthalpy at 298.15 K (Hartree): -489.918128
Free energy at 298.15 K (Hartree): -489.960467
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1366.296053497
Atomization energy at 298.15 K (kcal/mol): -1372.892428105
Atomization enthalpy at 298.15 K (kcal/mol): -1380.0033600931
Atomization free energy at 298.15 K (kcal/mol): -1277.044193409