Molecule SMILES: CC(C)(C#C)C(O)C#N
Rotational constants A, B, C (GHz): 2.59515, 1.23743, 1.05577
Dipole moment mu (Debye): 2.8468
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1195.421
Zero-point vibrational energy (Hartree): 0.143701
Internal energy at 0 K (Hartree): -401.924803
Internal energy at 298.15 K (Hartree): -401.914426
Enthalpy at 298.15 K (Hartree): -401.913481
Free energy at 298.15 K (Hartree): -401.959556
Heat capacity at 298.15 K (cal/mol K): 37.978
Atomization energy at 0 K (kcal/mol): -1786.2056235181
Atomization energy at 298.15 K (kcal/mol): -1795.6923045801
Atomization enthalpy at 298.15 K (kcal/mol): -1805.767589084
Atomization free energy at 298.15 K (kcal/mol): -1665.1359195851