Molecule SMILES: N=CN1CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.34076, 1.48284, 1.12186
Dipole moment mu (Debye): 6.1963
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1057.239
Zero-point vibrational energy (Hartree): 0.126099
Internal energy at 0 K (Hartree): -434.073493
Internal energy at 298.15 K (Hartree): -434.065816
Enthalpy at 298.15 K (Hartree): -434.064872
Free energy at 298.15 K (Hartree): -434.106214
Heat capacity at 298.15 K (cal/mol K): 28.204
Atomization energy at 0 K (kcal/mol): -1582.30159404
Atomization energy at 298.15 K (kcal/mol): -1591.704188896
Atomization enthalpy at 298.15 K (kcal/mol): -1600.594108899
Atomization free energy at 298.15 K (kcal/mol): -1472.711539753