Molecule SMILES: OCC1(NCC=C1)C#N
Rotational constants A, B, C (GHz): 2.4428, 1.41683, 1.17422
Dipole moment mu (Debye): 2.8757
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1108.7239
Zero-point vibrational energy (Hartree): 0.136604
Internal energy at 0 K (Hartree): -418.010542
Internal energy at 298.15 K (Hartree): -418.001911
Enthalpy at 298.15 K (Hartree): -418.000967
Free energy at 298.15 K (Hartree): -418.043913
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1691.403446325
Atomization energy at 298.15 K (kcal/mol): -1701.0965778481
Atomization enthalpy at 298.15 K (kcal/mol): -1710.579493856
Atomization free energy at 298.15 K (kcal/mol): -1575.843898921