Molecule SMILES: O=C1NCC2CC=CN12
Rotational constants A, B, C (GHz): 2.9875, 1.74061, 1.17502
Dipole moment mu (Debye): 4.0178
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1015.3775
Zero-point vibrational energy (Hartree): 0.139916
Internal energy at 0 K (Hartree): -418.064721
Internal energy at 298.15 K (Hartree): -418.057594
Enthalpy at 298.15 K (Hartree): -418.05665
Free energy at 298.15 K (Hartree): -418.09651
Heat capacity at 298.15 K (cal/mol K): 27.666
Atomization energy at 0 K (kcal/mol): -1725.4012564361
Atomization energy at 298.15 K (kcal/mol): -1736.038161495
Atomization enthalpy at 298.15 K (kcal/mol): -1745.521077503
Atomization free energy at 298.15 K (kcal/mol): -1608.848989794