Molecule SMILES: CC#CCC1CC(C)O1
Rotational constants A, B, C (GHz): 4.19495, 0.67837, 0.63313
Dipole moment mu (Debye): 1.3644
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1863.925
Zero-point vibrational energy (Hartree): 0.180146
Internal energy at 0 K (Hartree): -387.060014
Internal energy at 298.15 K (Hartree): -387.049544
Enthalpy at 298.15 K (Hartree): -387.0486
Free energy at 298.15 K (Hartree): -387.098041
Heat capacity at 298.15 K (cal/mol K): 36.486
Atomization energy at 0 K (kcal/mol): -2019.3132943471
Atomization energy at 298.15 K (kcal/mol): -2031.4079028131
Atomization enthalpy at 298.15 K (kcal/mol): -2043.262802841
Atomization free energy at 298.15 K (kcal/mol): -1880.5497191411