Molecule SMILES: CC1NC1C(C=O)C=O
Rotational constants A, B, C (GHz): 2.12683, 1.17886, 0.92159
Dipole moment mu (Debye): 2.6179
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1324.0528
Zero-point vibrational energy (Hartree): 0.144458
Internal energy at 0 K (Hartree): -439.072699
Internal energy at 298.15 K (Hartree): -439.062909
Enthalpy at 298.15 K (Hartree): -439.061965
Free energy at 298.15 K (Hartree): -439.109168
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1742.335841819
Atomization energy at 298.15 K (kcal/mol): -1752.190243155
Atomization enthalpy at 298.15 K (kcal/mol): -1762.266155168
Atomization free energy at 298.15 K (kcal/mol): -1622.086919658