Molecule SMILES: N=CN1CCC(=O)C1=N
Rotational constants A, B, C (GHz): 3.08173, 1.38836, 0.97124
Dipole moment mu (Debye): 5.5684
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1153.6101
Zero-point vibrational energy (Hartree): 0.125492
Internal energy at 0 K (Hartree): -434.094627
Internal energy at 298.15 K (Hartree): -434.086378
Enthalpy at 298.15 K (Hartree): -434.085434
Free energy at 298.15 K (Hartree): -434.128228
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -1595.563369246
Atomization energy at 298.15 K (kcal/mol): -1604.6070289541
Atomization enthalpy at 298.15 K (kcal/mol): -1613.496948957
Atomization free energy at 298.15 K (kcal/mol): -1486.525522879