Molecule SMILES: C1COCCC1C#N
Rotational constants A, B, C (GHz): 4.58227, 1.39743, 1.14188
Dipole moment mu (Debye): 3.3137
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1017.3095
Zero-point vibrational energy (Hartree): 0.144705
Internal energy at 0 K (Hartree): -363.889837
Internal energy at 298.15 K (Hartree): -363.882659
Enthalpy at 298.15 K (Hartree): -363.881715
Free energy at 298.15 K (Hartree): -363.921274
Heat capacity at 298.15 K (cal/mol K): 27.21
Atomization energy at 0 K (kcal/mol): -1668.112194772
Atomization energy at 298.15 K (kcal/mol): -1678.717096872
Atomization enthalpy at 298.15 K (kcal/mol): -1688.200640389
Atomization free energy at 298.15 K (kcal/mol): -1554.0887894