Molecule SMILES: CC1=NCC(=O)O1
Rotational constants A, B, C (GHz): 6.38801, 2.27123, 1.71103
Dipole moment mu (Debye): 2.2234
Isotropic polarizability alpha (Bohr^3): 51.48
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 690.0922
Zero-point vibrational energy (Hartree): 0.090271
Internal energy at 0 K (Hartree): -360.575277
Internal energy at 298.15 K (Hartree): -360.569143
Enthalpy at 298.15 K (Hartree): -360.568199
Free energy at 298.15 K (Hartree): -360.605281
Heat capacity at 298.15 K (cal/mol K): 21.917
Atomization energy at 0 K (kcal/mol): -1238.5804017451
Atomization energy at 298.15 K (kcal/mol): -1245.396404503
Atomization enthalpy at 298.15 K (kcal/mol): -1251.915595504
Atomization free energy at 298.15 K (kcal/mol): -1159.270794253