Molecule SMILES: OC1CC2NC12CC#N
Rotational constants A, B, C (GHz): 2.9571, 1.25007, 1.04592
Dipole moment mu (Debye): 5.3139
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1158.9341
Zero-point vibrational energy (Hartree): 0.13637
Internal energy at 0 K (Hartree): -417.973157
Internal energy at 298.15 K (Hartree): -417.964841
Enthalpy at 298.15 K (Hartree): -417.963897
Free energy at 298.15 K (Hartree): -418.006658
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1667.9440223601
Atomization energy at 298.15 K (kcal/mol): -1677.834819218
Atomization enthalpy at 298.15 K (kcal/mol): -1687.317735226
Atomization free energy at 298.15 K (kcal/mol): -1552.4660511261