Molecule SMILES: CC1C(N)C1(O)C#N
Rotational constants A, B, C (GHz): 3.18078, 1.56592, 1.42074
Dipole moment mu (Debye): 6.0689
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 947.918
Zero-point vibrational energy (Hartree): 0.129891
Internal energy at 0 K (Hartree): -379.912291
Internal energy at 298.15 K (Hartree): -379.903785
Enthalpy at 298.15 K (Hartree): -379.90284
Free energy at 298.15 K (Hartree): -379.944891
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1533.598110514
Atomization energy at 298.15 K (kcal/mol): -1542.4805004091
Atomization enthalpy at 298.15 K (kcal/mol): -1551.3704204121
Atomization free energy at 298.15 K (kcal/mol): -1426.681872076