Molecule SMILES: CC1OCCC=C1C#N
Rotational constants A, B, C (GHz): 2.67999, 1.40354, 0.98365
Dipole moment mu (Debye): 4.0009
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1191.8201
Zero-point vibrational energy (Hartree): 0.148514
Internal energy at 0 K (Hartree): -401.980336
Internal energy at 298.15 K (Hartree): -401.971931
Enthalpy at 298.15 K (Hartree): -401.970987
Free energy at 298.15 K (Hartree): -402.013387
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1821.0530808151
Atomization energy at 298.15 K (kcal/mol): -1831.777209625
Atomization enthalpy at 298.15 K (kcal/mol): -1841.853121638
Atomization free energy at 298.15 K (kcal/mol): -1698.9153565641