Molecule SMILES: CC1N=C(N)NC1=O
Rotational constants A, B, C (GHz): 3.53736, 1.86003, 1.2993
Dipole moment mu (Debye): 3.7362
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 914.5493
Zero-point vibrational energy (Hartree): 0.12035
Internal energy at 0 K (Hartree): -396.0454
Internal energy at 298.15 K (Hartree): -396.037819
Enthalpy at 298.15 K (Hartree): -396.036875
Free energy at 298.15 K (Hartree): -396.077048
Heat capacity at 298.15 K (cal/mol K): 28.408
Atomization energy at 0 K (kcal/mol): -1468.521034651
Atomization energy at 298.15 K (kcal/mol): -1477.094690118
Atomization enthalpy at 298.15 K (kcal/mol): -1485.392241625
Atomization free energy at 298.15 K (kcal/mol): -1367.384781612