Molecule SMILES: CCCC(O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.17233, 1.10247, 0.91453
Dipole moment mu (Debye): 4.6029
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1378.2108
Zero-point vibrational energy (Hartree): 0.143279
Internal energy at 0 K (Hartree): -401.919662
Internal energy at 298.15 K (Hartree): -401.90883
Enthalpy at 298.15 K (Hartree): -401.907885
Free energy at 298.15 K (Hartree): -401.95623
Heat capacity at 298.15 K (cal/mol K): 37.68
Atomization energy at 0 K (kcal/mol): -1782.9795997491
Atomization energy at 298.15 K (kcal/mol): -1792.1807642161
Atomization enthalpy at 298.15 K (kcal/mol): -1802.25604872
Atomization free energy at 298.15 K (kcal/mol): -1663.048824651