Molecule SMILES: C1COCC=C1C#N
Rotational constants A, B, C (GHz): 4.99918, 1.42465, 1.15131
Dipole moment mu (Debye): 3.4599
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 985.2667
Zero-point vibrational energy (Hartree): 0.120684
Internal energy at 0 K (Hartree): -362.686022
Internal energy at 298.15 K (Hartree): -362.679054
Enthalpy at 298.15 K (Hartree): -362.678109
Free energy at 298.15 K (Hartree): -362.717327
Heat capacity at 298.15 K (cal/mol K): 25.828
Atomization energy at 0 K (kcal/mol): -1540.559067851
Atomization energy at 298.15 K (kcal/mol): -1549.5186413531
Atomization enthalpy at 298.15 K (kcal/mol): -1557.815565351
Atomization free energy at 298.15 K (kcal/mol): -1439.823793063