Molecule SMILES: CC#CCC(C)C1CO1
Rotational constants A, B, C (GHz): 5.31715, 0.63594, 0.60314
Dipole moment mu (Debye): 1.8019
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1892.3708
Zero-point vibrational energy (Hartree): 0.179951
Internal energy at 0 K (Hartree): -387.049518
Internal energy at 298.15 K (Hartree): -387.03884
Enthalpy at 298.15 K (Hartree): -387.037896
Free energy at 298.15 K (Hartree): -387.087708
Heat capacity at 298.15 K (cal/mol K): 37.13
Atomization energy at 0 K (kcal/mol): -2012.726959883
Atomization energy at 298.15 K (kcal/mol): -2024.6910464771
Atomization enthalpy at 298.15 K (kcal/mol): -2036.545946505
Atomization free energy at 298.15 K (kcal/mol): -1874.0656686441