Molecule SMILES: CC(C#N)C1OC1C#N
Rotational constants A, B, C (GHz): 2.31692, 1.21999, 0.96765
Dipole moment mu (Debye): 3.8493
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.3183
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1225.7209
Zero-point vibrational energy (Hartree): 0.111277
Internal energy at 0 K (Hartree): -416.807851
Internal energy at 298.15 K (Hartree): -416.798946
Enthalpy at 298.15 K (Hartree): -416.798002
Free energy at 298.15 K (Hartree): -416.84231
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1564.5556395201
Atomization energy at 298.15 K (kcal/mol): -1572.299728089
Atomization enthalpy at 298.15 K (kcal/mol): -1580.596652087
Atomization free energy at 298.15 K (kcal/mol): -1463.04978368