Molecule SMILES: CC(C)(C#C)OCC#N
Rotational constants A, B, C (GHz): 2.92502, 0.90365, 0.81699
Dipole moment mu (Debye): 4.9082
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1451.5801
Zero-point vibrational energy (Hartree): 0.14304
Internal energy at 0 K (Hartree): -401.911358
Internal energy at 298.15 K (Hartree): -401.900918
Enthalpy at 298.15 K (Hartree): -401.899974
Free energy at 298.15 K (Hartree): -401.948103
Heat capacity at 298.15 K (cal/mol K): 37.124
Atomization energy at 0 K (kcal/mol): -1777.7687650131
Atomization energy at 298.15 K (kcal/mol): -1787.215913008
Atomization enthalpy at 298.15 K (kcal/mol): -1797.291825021
Atomization free energy at 298.15 K (kcal/mol): -1657.949059008