Molecule SMILES: CC(CCO)(C#C)C#N
Rotational constants A, B, C (GHz): 2.12046, 1.08787, 0.91741
Dipole moment mu (Debye): 3.2066
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1359.5971
Zero-point vibrational energy (Hartree): 0.144286
Internal energy at 0 K (Hartree): -401.918044
Internal energy at 298.15 K (Hartree): -401.907527
Enthalpy at 298.15 K (Hartree): -401.906583
Free energy at 298.15 K (Hartree): -401.95369
Heat capacity at 298.15 K (cal/mol K): 37.34
Atomization energy at 0 K (kcal/mol): -1781.9642901871
Atomization energy at 298.15 K (kcal/mol): -1791.3631199891
Atomization enthalpy at 298.15 K (kcal/mol): -1801.439032002
Atomization free energy at 298.15 K (kcal/mol): -1661.454951791