Molecule SMILES: O=C1CN2CC3C(N1)C23
Rotational constants A, B, C (GHz): 3.40921, 1.6513, 1.384
Dipole moment mu (Debye): 3.738
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 939.2774
Zero-point vibrational energy (Hartree): 0.139361
Internal energy at 0 K (Hartree): -417.996894
Internal energy at 298.15 K (Hartree): -417.990221
Enthalpy at 298.15 K (Hartree): -417.989277
Free energy at 298.15 K (Hartree): -418.027863
Heat capacity at 298.15 K (cal/mol K): 27.326
Atomization energy at 0 K (kcal/mol): -1682.839203493
Atomization energy at 298.15 K (kcal/mol): -1693.760997638
Atomization enthalpy at 298.15 K (kcal/mol): -1703.243913646
Atomization free energy at 298.15 K (kcal/mol): -1565.7723794711