Molecule SMILES: CCC1(CC(O)C1)C#C
Rotational constants A, B, C (GHz): 2.36657, 1.2798, 0.99019
Dipole moment mu (Debye): 1.4414
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1281.035
Zero-point vibrational energy (Hartree): 0.180097
Internal energy at 0 K (Hartree): -387.048318
Internal energy at 298.15 K (Hartree): -387.038383
Enthalpy at 298.15 K (Hartree): -387.037439
Free energy at 298.15 K (Hartree): -387.082728
Heat capacity at 298.15 K (cal/mol K): 37.817
Atomization energy at 0 K (kcal/mol): -2011.973949083
Atomization energy at 298.15 K (kcal/mol): -2024.4042748641
Atomization enthalpy at 298.15 K (kcal/mol): -2036.259174892
Atomization free energy at 298.15 K (kcal/mol): -1870.940673824