Molecule SMILES: CC1C2N1CC2(O)C#N
Rotational constants A, B, C (GHz): 2.359, 1.69659, 1.1968
Dipole moment mu (Debye): 1.5483
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1051.004
Zero-point vibrational energy (Hartree): 0.135045
Internal energy at 0 K (Hartree): -417.962552
Internal energy at 298.15 K (Hartree): -417.954002
Enthalpy at 298.15 K (Hartree): -417.953058
Free energy at 298.15 K (Hartree): -417.995395
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1661.2892894151
Atomization energy at 298.15 K (kcal/mol): -1671.0332491671
Atomization enthalpy at 298.15 K (kcal/mol): -1680.516165175
Atomization free energy at 298.15 K (kcal/mol): -1545.398417259