Molecule SMILES: CC(C=O)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.12003, 1.22702, 0.95771
Dipole moment mu (Debye): 1.7246
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1268.5058
Zero-point vibrational energy (Hartree): 0.133775
Internal energy at 0 K (Hartree): -455.179318
Internal energy at 298.15 K (Hartree): -455.169699
Enthalpy at 298.15 K (Hartree): -455.168755
Free energy at 298.15 K (Hartree): -455.214566
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -1660.6360525461
Atomization energy at 298.15 K (kcal/mol): -1669.708577668
Atomization enthalpy at 298.15 K (kcal/mol): -1679.191493676
Atomization free energy at 298.15 K (kcal/mol): -1545.998315863