Molecule SMILES: CCC1(CN1)C#CCO
Rotational constants A, B, C (GHz): 2.65191, 0.80039, 0.67676
Dipole moment mu (Debye): 2.078
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1719.8925
Zero-point vibrational energy (Hartree): 0.169207
Internal energy at 0 K (Hartree): -403.087249
Internal energy at 298.15 K (Hartree): -403.076806
Enthalpy at 298.15 K (Hartree): -403.075862
Free energy at 298.15 K (Hartree): -403.124355
Heat capacity at 298.15 K (cal/mol K): 36.883
Atomization energy at 0 K (kcal/mol): -1887.799330618
Atomization energy at 298.15 K (kcal/mol): -1899.021701574
Atomization enthalpy at 298.15 K (kcal/mol): -1910.283605597
Atomization free energy at 298.15 K (kcal/mol): -1754.83519359