Molecule SMILES: CC(=N)NC(=O)NC
Rotational constants A, B, C (GHz): 4.11945, 1.28725, 0.99298
Dipole moment mu (Debye): 3.7121
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1170.2223
Zero-point vibrational energy (Hartree): 0.142152
Internal energy at 0 K (Hartree): -397.242301
Internal energy at 298.15 K (Hartree): -397.233048
Enthalpy at 298.15 K (Hartree): -397.232103
Free energy at 298.15 K (Hartree): -397.277064
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1591.735564346
Atomization energy at 298.15 K (kcal/mol): -1601.037130253
Atomization enthalpy at 298.15 K (kcal/mol): -1610.520046261
Atomization free energy at 298.15 K (kcal/mol): -1479.18304007