Molecule SMILES: CN1C2C(O)CC12C#N
Rotational constants A, B, C (GHz): 3.14396, 1.26347, 1.06144
Dipole moment mu (Debye): 5.0734
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1141.0148
Zero-point vibrational energy (Hartree): 0.135287
Internal energy at 0 K (Hartree): -417.965057
Internal energy at 298.15 K (Hartree): -417.956427
Enthalpy at 298.15 K (Hartree): -417.955483
Free energy at 298.15 K (Hartree): -417.998106
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1662.86119946
Atomization energy at 298.15 K (kcal/mol): -1672.554958492
Atomization enthalpy at 298.15 K (kcal/mol): -1682.0378745
Atomization free energy at 298.15 K (kcal/mol): -1547.099594158