Molecule SMILES: OC1C2NC2CC1C#N
Rotational constants A, B, C (GHz): 3.17949, 1.37344, 1.12085
Dipole moment mu (Debye): 6.7103
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1079.4422
Zero-point vibrational energy (Hartree): 0.138404
Internal energy at 0 K (Hartree): -418.002151
Internal energy at 298.15 K (Hartree): -417.994495
Enthalpy at 298.15 K (Hartree): -417.99355
Free energy at 298.15 K (Hartree): -418.034702
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1686.1380183061
Atomization energy at 298.15 K (kcal/mol): -1696.442971104
Atomization enthalpy at 298.15 K (kcal/mol): -1705.925259603
Atomization free energy at 298.15 K (kcal/mol): -1570.063913522