Molecule SMILES: O=C1CC2(CN2)C2NC12
Rotational constants A, B, C (GHz): 2.98897, 1.49229, 1.17016
Dipole moment mu (Debye): 2.0719
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1052.2726
Zero-point vibrational energy (Hartree): 0.1377
Internal energy at 0 K (Hartree): -417.977422
Internal energy at 298.15 K (Hartree): -417.970125
Enthalpy at 298.15 K (Hartree): -417.969181
Free energy at 298.15 K (Hartree): -418.009203
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1670.620348245
Atomization energy at 298.15 K (kcal/mol): -1681.1505767741
Atomization enthalpy at 298.15 K (kcal/mol): -1690.633492782
Atomization free energy at 298.15 K (kcal/mol): -1554.063061531