Molecule SMILES: CCNC(=O)NC=NC
Rotational constants A, B, C (GHz): 5.93248, 0.59436, 0.57529
Dipole moment mu (Debye): 2.8746
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 2008.7795
Zero-point vibrational energy (Hartree): 0.1697
Internal energy at 0 K (Hartree): -436.516708
Internal energy at 298.15 K (Hartree): -436.505898
Enthalpy at 298.15 K (Hartree): -436.504954
Free energy at 298.15 K (Hartree): -436.554024
Heat capacity at 298.15 K (cal/mol K): 37.247
Atomization energy at 0 K (kcal/mol): -1859.737755647
Atomization energy at 298.15 K (kcal/mol): -1870.728575782
Atomization enthalpy at 298.15 K (kcal/mol): -1881.990479805
Atomization free energy at 298.15 K (kcal/mol): -1726.289181671