Molecule SMILES: CC(C=O)N=C(N)C=O
Rotational constants A, B, C (GHz): 3.81388, 0.76388, 0.71722
Dipole moment mu (Debye): 2.2133
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1563.1091
Zero-point vibrational energy (Hartree): 0.132535
Internal energy at 0 K (Hartree): -455.168244
Internal energy at 298.15 K (Hartree): -455.158115
Enthalpy at 298.15 K (Hartree): -455.157171
Free energy at 298.15 K (Hartree): -455.204517
Heat capacity at 298.15 K (cal/mol K): 35.032
Atomization energy at 0 K (kcal/mol): -1653.6870178801
Atomization energy at 298.15 K (kcal/mol): -1662.439513412
Atomization enthalpy at 298.15 K (kcal/mol): -1671.92242942
Atomization free energy at 298.15 K (kcal/mol): -1539.6924779221