Molecule SMILES: O=C1CN2C(C3CN3)C12
Rotational constants A, B, C (GHz): 3.56894, 1.10641, 1.04396
Dipole moment mu (Debye): 2.4924
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1187.4173
Zero-point vibrational energy (Hartree): 0.136578
Internal energy at 0 K (Hartree): -417.938775
Internal energy at 298.15 K (Hartree): -417.931085
Enthalpy at 298.15 K (Hartree): -417.930141
Free energy at 298.15 K (Hartree): -417.971765
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1646.3690079221
Atomization energy at 298.15 K (kcal/mol): -1656.6526254141
Atomization enthalpy at 298.15 K (kcal/mol): -1666.135541422
Atomization free energy at 298.15 K (kcal/mol): -1530.5703795891