Molecule SMILES: CC(=O)C(=N)N(C)C=O
Rotational constants A, B, C (GHz): 3.29459, 1.08258, 0.86937
Dipole moment mu (Debye): 4.4134
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1312.8077
Zero-point vibrational energy (Hartree): 0.133633
Internal energy at 0 K (Hartree): -455.183509
Internal energy at 298.15 K (Hartree): -455.173611
Enthalpy at 298.15 K (Hartree): -455.172667
Free energy at 298.15 K (Hartree): -455.219244
Heat capacity at 298.15 K (cal/mol K): 34.116
Atomization energy at 0 K (kcal/mol): -1663.265942765
Atomization energy at 298.15 K (kcal/mol): -1672.163392876
Atomization enthalpy at 298.15 K (kcal/mol): -1681.646308884
Atomization free energy at 298.15 K (kcal/mol): -1548.933802965