Molecule SMILES: Cc1coc(c1C#N)C
Rotational constants A, B, C (GHz): 1.96235, 1.87859, 0.97134
Dipole moment mu (Debye): 3.7736
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1172.2705
Zero-point vibrational energy (Hartree): 0.123965
Internal energy at 0 K (Hartree): -400.814455
Internal energy at 298.15 K (Hartree): -400.805651
Enthalpy at 298.15 K (Hartree): -400.804707
Free energy at 298.15 K (Hartree): -400.848203
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1717.3038803001
Atomization energy at 298.15 K (kcal/mol): -1726.0005275311
Atomization enthalpy at 298.15 K (kcal/mol): -1734.890447534
Atomization free energy at 298.15 K (kcal/mol): -1608.974491594