Molecule SMILES: O=C1NC=CCC2CN12
Rotational constants A, B, C (GHz): 2.37628, 2.01324, 1.19829
Dipole moment mu (Debye): 3.442
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1010.7722
Zero-point vibrational energy (Hartree): 0.13893
Internal energy at 0 K (Hartree): -418.02769
Internal energy at 298.15 K (Hartree): -418.020347
Enthalpy at 298.15 K (Hartree): -418.019402
Free energy at 298.15 K (Hartree): -418.059405
Heat capacity at 298.15 K (cal/mol K): 28.86
Atomization energy at 0 K (kcal/mol): -1702.163970657
Atomization energy at 298.15 K (kcal/mol): -1712.665333772
Atomization enthalpy at 298.15 K (kcal/mol): -1722.147622271
Atomization free energy at 298.15 K (kcal/mol): -1585.565268349