Molecule SMILES: CC1COC1C#CCO
Rotational constants A, B, C (GHz): 3.64339, 0.72378, 0.64809
Dipole moment mu (Debye): 1.7112
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1743.7647
Zero-point vibrational energy (Hartree): 0.157432
Internal energy at 0 K (Hartree): -422.968314
Internal energy at 298.15 K (Hartree): -422.95822
Enthalpy at 298.15 K (Hartree): -422.957276
Free energy at 298.15 K (Hartree): -423.005765
Heat capacity at 298.15 K (cal/mol K): 34.749
Atomization energy at 0 K (kcal/mol): -1825.4374861981
Atomization energy at 298.15 K (kcal/mol): -1835.990305051
Atomization enthalpy at 298.15 K (kcal/mol): -1846.659213069
Atomization free energy at 298.15 K (kcal/mol): -1699.427403908