Molecule SMILES: CC1=C(CCOC1)C#N
Rotational constants A, B, C (GHz): 2.64843, 1.3845, 0.94458
Dipole moment mu (Debye): 3.4656
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1216.708
Zero-point vibrational energy (Hartree): 0.148358
Internal energy at 0 K (Hartree): -401.982831
Internal energy at 298.15 K (Hartree): -401.974232
Enthalpy at 298.15 K (Hartree): -401.973288
Free energy at 298.15 K (Hartree): -402.016119
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1822.61871577
Atomization energy at 298.15 K (kcal/mol): -1833.221107834
Atomization enthalpy at 298.15 K (kcal/mol): -1843.297019847
Atomization free energy at 298.15 K (kcal/mol): -1700.6297111521