Molecule SMILES: OC1C2CNC12CC#N
Rotational constants A, B, C (GHz): 2.95464, 1.18152, 1.06864
Dipole moment mu (Debye): 4.9552
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1169.1055
Zero-point vibrational energy (Hartree): 0.136512
Internal energy at 0 K (Hartree): -417.964579
Internal energy at 298.15 K (Hartree): -417.956284
Enthalpy at 298.15 K (Hartree): -417.95534
Free energy at 298.15 K (Hartree): -417.997977
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1662.5612501581
Atomization energy at 298.15 K (kcal/mol): -1672.465224705
Atomization enthalpy at 298.15 K (kcal/mol): -1681.948140713
Atomization free energy at 298.15 K (kcal/mol): -1547.018645497