Molecule SMILES: C1CC1NC(C=O)C=O
Rotational constants A, B, C (GHz): 2.45909, 1.02908, 0.80859
Dipole moment mu (Debye): 2.0831
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1425.6521
Zero-point vibrational energy (Hartree): 0.144774
Internal energy at 0 K (Hartree): -439.068568
Internal energy at 298.15 K (Hartree): -439.059121
Enthalpy at 298.15 K (Hartree): -439.058176
Free energy at 298.15 K (Hartree): -439.104352
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1739.7436021401
Atomization energy at 298.15 K (kcal/mol): -1749.813239063
Atomization enthalpy at 298.15 K (kcal/mol): -1759.888523567
Atomization free energy at 298.15 K (kcal/mol): -1619.064836314