Molecule SMILES: O=C1CN2CC2C2CN12
Rotational constants A, B, C (GHz): 2.45701, 2.09341, 1.43795
Dipole moment mu (Debye): 3.213
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 922.0924
Zero-point vibrational energy (Hartree): 0.13852
Internal energy at 0 K (Hartree): -417.979427
Internal energy at 298.15 K (Hartree): -417.972499
Enthalpy at 298.15 K (Hartree): -417.971555
Free energy at 298.15 K (Hartree): -418.010603
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1671.87850379
Atomization energy at 298.15 K (kcal/mol): -1682.6402831401
Atomization enthalpy at 298.15 K (kcal/mol): -1692.123199148
Atomization free energy at 298.15 K (kcal/mol): -1554.941574131