Molecule SMILES: CC#CC1(C)CCC1O
Rotational constants A, B, C (GHz): 2.18967, 1.1187, 1.01317
Dipole moment mu (Debye): 1.7909
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1371.3547
Zero-point vibrational energy (Hartree): 0.180266
Internal energy at 0 K (Hartree): -387.064573
Internal energy at 298.15 K (Hartree): -387.054161
Enthalpy at 298.15 K (Hartree): -387.053217
Free energy at 298.15 K (Hartree): -387.100637
Heat capacity at 298.15 K (cal/mol K): 37.797
Atomization energy at 0 K (kcal/mol): -2022.1741078781
Atomization energy at 298.15 K (kcal/mol): -2034.3051118661
Atomization enthalpy at 298.15 K (kcal/mol): -2046.160011894
Atomization free energy at 298.15 K (kcal/mol): -1882.1787325051