Molecule SMILES: CC#CC(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.08992, 1.07027, 0.7348
Dipole moment mu (Debye): 5.128
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1538.0394
Zero-point vibrational energy (Hartree): 0.144007
Internal energy at 0 K (Hartree): -401.936754
Internal energy at 298.15 K (Hartree): -401.925743
Enthalpy at 298.15 K (Hartree): -401.924799
Free energy at 298.15 K (Hartree): -401.974853
Heat capacity at 298.15 K (cal/mol K): 37.265
Atomization energy at 0 K (kcal/mol): -1793.704983577
Atomization energy at 298.15 K (kcal/mol): -1802.7938239331
Atomization enthalpy at 298.15 K (kcal/mol): -1812.869735946
Atomization free energy at 298.15 K (kcal/mol): -1674.7349247581