Molecule SMILES: OC1C2CC2NC1C#N
Rotational constants A, B, C (GHz): 2.43289, 1.66678, 1.33243
Dipole moment mu (Debye): 5.0872
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1001.8975
Zero-point vibrational energy (Hartree): 0.137512
Internal energy at 0 K (Hartree): -417.990824
Internal energy at 298.15 K (Hartree): -417.982833
Enthalpy at 298.15 K (Hartree): -417.981889
Free energy at 298.15 K (Hartree): -418.023445
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1679.030223863
Atomization energy at 298.15 K (kcal/mol): -1689.124961146
Atomization enthalpy at 298.15 K (kcal/mol): -1698.607877154
Atomization free energy at 298.15 K (kcal/mol): -1563.000044709