Molecule SMILES: CC(C#CCO)C1CC1
Rotational constants A, B, C (GHz): 2.86848, 0.72596, 0.60525
Dipole moment mu (Debye): 1.9721
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1867.8416
Zero-point vibrational energy (Hartree): 0.180568
Internal energy at 0 K (Hartree): -387.044371
Internal energy at 298.15 K (Hartree): -387.03373
Enthalpy at 298.15 K (Hartree): -387.032785
Free energy at 298.15 K (Hartree): -387.082547
Heat capacity at 298.15 K (cal/mol K): 37.583
Atomization energy at 0 K (kcal/mol): -2009.4971710601
Atomization energy at 298.15 K (kcal/mol): -2021.4844754871
Atomization enthalpy at 298.15 K (kcal/mol): -2033.338748006
Atomization free energy at 298.15 K (kcal/mol): -1870.827094695