Molecule SMILES: N=C(N1CC1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.4002, 1.57167, 0.99604
Dipole moment mu (Debye): 1.3319
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.1086
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 1129.9165
Zero-point vibrational energy (Hartree): 0.110696
Internal energy at 0 K (Hartree): -453.921677
Internal energy at 298.15 K (Hartree): -453.9129
Enthalpy at 298.15 K (Hartree): -453.911955
Free energy at 298.15 K (Hartree): -453.956154
Heat capacity at 298.15 K (cal/mol K): 30.362
Atomization energy at 0 K (kcal/mol): -1499.306626191
Atomization energy at 298.15 K (kcal/mol): -1507.130408403
Atomization enthalpy at 298.15 K (kcal/mol): -1515.426704892
Atomization free energy at 298.15 K (kcal/mol): -1397.556041841