Molecule SMILES: N=C1N2CC2CN1C=O
Rotational constants A, B, C (GHz): 3.32158, 1.49478, 1.13117
Dipole moment mu (Debye): 5.7319
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1043.5572
Zero-point vibrational energy (Hartree): 0.126453
Internal energy at 0 K (Hartree): -434.076361
Internal energy at 298.15 K (Hartree): -434.068951
Enthalpy at 298.15 K (Hartree): -434.068007
Free energy at 298.15 K (Hartree): -434.108495
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1584.101289852
Atomization energy at 298.15 K (kcal/mol): -1593.6714296111
Atomization enthalpy at 298.15 K (kcal/mol): -1602.561349614
Atomization free energy at 298.15 K (kcal/mol): -1474.142887782