Molecule SMILES: CC(C#C)C1CC(C)O1
Rotational constants A, B, C (GHz): 2.3174, 1.31443, 1.05222
Dipole moment mu (Debye): 1.4025
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1264.5151
Zero-point vibrational energy (Hartree): 0.180131
Internal energy at 0 K (Hartree): -387.050986
Internal energy at 298.15 K (Hartree): -387.04109
Enthalpy at 298.15 K (Hartree): -387.040146
Free energy at 298.15 K (Hartree): -387.085778
Heat capacity at 298.15 K (cal/mol K): 36.878
Atomization energy at 0 K (kcal/mol): -2013.6481430951
Atomization energy at 298.15 K (kcal/mol): -2026.1029417271
Atomization enthalpy at 298.15 K (kcal/mol): -2037.957841755
Atomization free energy at 298.15 K (kcal/mol): -1872.8545762741