Molecule SMILES: O=CC1=NC2CC2CN1
Rotational constants A, B, C (GHz): 3.86015, 1.24885, 1.03549
Dipole moment mu (Debye): 2.9755
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1138.3161
Zero-point vibrational energy (Hartree): 0.138323
Internal energy at 0 K (Hartree): -418.021857
Internal energy at 298.15 K (Hartree): -418.01433
Enthalpy at 298.15 K (Hartree): -418.013386
Free energy at 298.15 K (Hartree): -418.053968
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1698.5037106601
Atomization energy at 298.15 K (kcal/mol): -1708.889612119
Atomization enthalpy at 298.15 K (kcal/mol): -1718.372528127
Atomization free energy at 298.15 K (kcal/mol): -1582.153501916