Molecule SMILES: OCC1CC(C1)C#N
Rotational constants A, B, C (GHz): 6.73871, 0.98792, 0.92647
Dipole moment mu (Debye): 4.9825
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1216.8873
Zero-point vibrational energy (Hartree): 0.142449
Internal energy at 0 K (Hartree): -363.862245
Internal energy at 298.15 K (Hartree): -363.854018
Enthalpy at 298.15 K (Hartree): -363.853073
Free energy at 298.15 K (Hartree): -363.895355
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1650.797966444
Atomization energy at 298.15 K (kcal/mol): -1660.744611603
Atomization enthalpy at 298.15 K (kcal/mol): -1670.227527611
Atomization free energy at 298.15 K (kcal/mol): -1537.8243836291