Molecule SMILES: CC#CC1(C)CC(O)C1
Rotational constants A, B, C (GHz): 2.97599, 0.84616, 0.74288
Dipole moment mu (Debye): 1.6214
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1621.0174
Zero-point vibrational energy (Hartree): 0.180001
Internal energy at 0 K (Hartree): -387.060496
Internal energy at 298.15 K (Hartree): -387.050007
Enthalpy at 298.15 K (Hartree): -387.049063
Free energy at 298.15 K (Hartree): -387.097133
Heat capacity at 298.15 K (cal/mol K): 38.031
Atomization energy at 0 K (kcal/mol): -2019.6157536851
Atomization energy at 298.15 K (kcal/mol): -2031.6984394801
Atomization enthalpy at 298.15 K (kcal/mol): -2043.553339508
Atomization free energy at 298.15 K (kcal/mol): -1879.9799409691