Molecule SMILES: NC1(CC1O)C#N
Rotational constants A, B, C (GHz): 4.91277, 1.9576, 1.77309
Dipole moment mu (Debye): 3.1327
Isotropic polarizability alpha (Bohr^3): 55.37
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 723.9167
Zero-point vibrational energy (Hartree): 0.102074
Internal energy at 0 K (Hartree): -340.622886
Internal energy at 298.15 K (Hartree): -340.615968
Enthalpy at 298.15 K (Hartree): -340.615024
Free energy at 298.15 K (Hartree): -340.653424
Heat capacity at 298.15 K (cal/mol K): 25.678
Atomization energy at 0 K (kcal/mol): -1256.184539231
Atomization energy at 298.15 K (kcal/mol): -1263.397127677
Atomization enthalpy at 298.15 K (kcal/mol): -1270.509314683
Atomization free energy at 298.15 K (kcal/mol): -1170.472457412