Molecule SMILES: CC(C)(C#CCO)C#N
Rotational constants A, B, C (GHz): 2.67512, 0.77851, 0.72317
Dipole moment mu (Debye): 2.8435
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1650.4334
Zero-point vibrational energy (Hartree): 0.144726
Internal energy at 0 K (Hartree): -401.929135
Internal energy at 298.15 K (Hartree): -401.918449
Enthalpy at 298.15 K (Hartree): -401.917505
Free energy at 298.15 K (Hartree): -401.966155
Heat capacity at 298.15 K (cal/mol K): 37.14
Atomization energy at 0 K (kcal/mol): -1788.923992506
Atomization energy at 298.15 K (kcal/mol): -1798.2167732871
Atomization enthalpy at 298.15 K (kcal/mol): -1808.2926853
Atomization free energy at 298.15 K (kcal/mol): -1669.2768514761