Molecule SMILES: COCC1=NCC(=O)O1
Rotational constants A, B, C (GHz): 3.49684, 1.0368, 0.93104
Dipole moment mu (Debye): 2.5161
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1275.6858
Zero-point vibrational energy (Hartree): 0.123429
Internal energy at 0 K (Hartree): -475.057591
Internal energy at 298.15 K (Hartree): -475.049007
Enthalpy at 298.15 K (Hartree): -475.048063
Free energy at 298.15 K (Hartree): -475.092406
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1596.5222029981
Atomization energy at 298.15 K (kcal/mol): -1605.355647191
Atomization enthalpy at 298.15 K (kcal/mol): -1614.245567194
Atomization free energy at 298.15 K (kcal/mol): -1488.350319051