Molecule SMILES: CCc1cocc1C#N
Rotational constants A, B, C (GHz): 1.99195, 1.70139, 0.97824
Dipole moment mu (Debye): 3.7819
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1176.7159
Zero-point vibrational energy (Hartree): 0.125259
Internal energy at 0 K (Hartree): -400.801336
Internal energy at 298.15 K (Hartree): -400.793076
Enthalpy at 298.15 K (Hartree): -400.792132
Free energy at 298.15 K (Hartree): -400.83477
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1709.0715897291
Atomization energy at 298.15 K (kcal/mol): -1718.109601856
Atomization enthalpy at 298.15 K (kcal/mol): -1726.999521859
Atomization free energy at 298.15 K (kcal/mol): -1600.545163197