Molecule SMILES: CN(C=N)C(=N)C=O
Rotational constants A, B, C (GHz): 4.78713, 1.28631, 1.02427
Dipole moment mu (Debye): 1.5777
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1080.3557
Zero-point vibrational energy (Hartree): 0.118407
Internal energy at 0 K (Hartree): -395.98622
Internal energy at 298.15 K (Hartree): -395.977746
Enthalpy at 298.15 K (Hartree): -395.976802
Free energy at 298.15 K (Hartree): -396.020104
Heat capacity at 298.15 K (cal/mol K): 29.124
Atomization energy at 0 K (kcal/mol): -1431.385052031
Atomization energy at 298.15 K (kcal/mol): -1439.398341961
Atomization enthalpy at 298.15 K (kcal/mol): -1447.695893468
Atomization free energy at 298.15 K (kcal/mol): -1331.651909116