Molecule SMILES: O=C1N2CC2C2CCN12
Rotational constants A, B, C (GHz): 2.58415, 2.08628, 1.39959
Dipole moment mu (Debye): 4.9351
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 928.7421
Zero-point vibrational energy (Hartree): 0.139073
Internal energy at 0 K (Hartree): -417.996648
Internal energy at 298.15 K (Hartree): -417.989853
Enthalpy at 298.15 K (Hartree): -417.988909
Free energy at 298.15 K (Hartree): -418.027892
Heat capacity at 298.15 K (cal/mol K): 26.867
Atomization energy at 0 K (kcal/mol): -1682.684836279
Atomization energy at 298.15 K (kcal/mol): -1693.5300743261
Atomization enthalpy at 298.15 K (kcal/mol): -1703.012990334
Atomization free energy at 298.15 K (kcal/mol): -1565.790577232