Molecule SMILES: COCCNC(=O)CO
Rotational constants A, B, C (GHz): 4.057, 0.63385, 0.5733
Dipole moment mu (Debye): 4.8535
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1933.573
Zero-point vibrational energy (Hartree): 0.169171
Internal energy at 0 K (Hartree): -477.439749
Internal energy at 298.15 K (Hartree): -477.429107
Enthalpy at 298.15 K (Hartree): -477.428163
Free energy at 298.15 K (Hartree): -477.477331
Heat capacity at 298.15 K (cal/mol K): 36.408
Atomization energy at 0 K (kcal/mol): -1835.6445475921
Atomization energy at 298.15 K (kcal/mol): -1846.740789239
Atomization enthalpy at 298.15 K (kcal/mol): -1858.002693262
Atomization free energy at 298.15 K (kcal/mol): -1702.467057504