Molecule SMILES: CC(=N)N(C=NC)C=O
Rotational constants A, B, C (GHz): 2.64157, 1.11118, 0.79867
Dipole moment mu (Debye): 2.2153
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1429.1956
Zero-point vibrational energy (Hartree): 0.14591
Internal energy at 0 K (Hartree): -435.296869
Internal energy at 298.15 K (Hartree): -435.28696
Enthalpy at 298.15 K (Hartree): -435.286016
Free energy at 298.15 K (Hartree): -435.3324
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1722.12942451
Atomization energy at 298.15 K (kcal/mol): -1731.908524766
Atomization enthalpy at 298.15 K (kcal/mol): -1741.984436779
Atomization free energy at 298.15 K (kcal/mol): -1600.931708741