Molecule SMILES: CCc1ccoc1C#N
Rotational constants A, B, C (GHz): 2.01362, 1.6269, 0.95235
Dipole moment mu (Debye): 4.8312
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1207.9552
Zero-point vibrational energy (Hartree): 0.125023
Internal energy at 0 K (Hartree): -400.80053
Internal energy at 298.15 K (Hartree): -400.792219
Enthalpy at 298.15 K (Hartree): -400.791275
Free energy at 298.15 K (Hartree): -400.834334
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1708.565817475
Atomization energy at 298.15 K (kcal/mol): -1717.571826643
Atomization enthalpy at 298.15 K (kcal/mol): -1726.461746646
Atomization free energy at 298.15 K (kcal/mol): -1600.271569273