Molecule SMILES: OC1CC(C1)C#N
Rotational constants A, B, C (GHz): 7.11335, 1.56205, 1.51535
Dipole moment mu (Debye): 3.4877
Isotropic polarizability alpha (Bohr^3): 57.94
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 807.4133
Zero-point vibrational energy (Hartree): 0.113854
Internal energy at 0 K (Hartree): -324.577613
Internal energy at 298.15 K (Hartree): -324.570767
Enthalpy at 298.15 K (Hartree): -324.569823
Free energy at 298.15 K (Hartree): -324.608547
Heat capacity at 298.15 K (cal/mol K): 24.798
Atomization energy at 0 K (kcal/mol): -1376.379495618
Atomization energy at 298.15 K (kcal/mol): -1384.526444965
Atomization enthalpy at 298.15 K (kcal/mol): -1392.231627976
Atomization free energy at 298.15 K (kcal/mol): -1284.538533396