Molecule SMILES: CC1(OCCC=C1)C#N
Rotational constants A, B, C (GHz): 2.53243, 1.40618, 1.31282
Dipole moment mu (Debye): 3.9343
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1084.3232
Zero-point vibrational energy (Hartree): 0.147889
Internal energy at 0 K (Hartree): -401.971229
Internal energy at 298.15 K (Hartree): -401.962804
Enthalpy at 298.15 K (Hartree): -401.96186
Free energy at 298.15 K (Hartree): -402.004057
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1815.3383563521
Atomization energy at 298.15 K (kcal/mol): -1826.049934982
Atomization enthalpy at 298.15 K (kcal/mol): -1836.125846995
Atomization free energy at 298.15 K (kcal/mol): -1693.060697594