Molecule SMILES: C#CCC(C#N)C1CO1
Rotational constants A, B, C (GHz): 3.09702, 1.07342, 0.86617
Dipole moment mu (Debye): 3.9572
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1306.5586
Zero-point vibrational energy (Hartree): 0.12212
Internal energy at 0 K (Hartree): -400.699084
Internal energy at 298.15 K (Hartree): -400.689937
Enthalpy at 298.15 K (Hartree): -400.688993
Free energy at 298.15 K (Hartree): -400.733798
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1644.9075394611
Atomization energy at 298.15 K (kcal/mol): -1653.388951105
Atomization enthalpy at 298.15 K (kcal/mol): -1662.278871108
Atomization free energy at 298.15 K (kcal/mol): -1537.184324449