Molecule SMILES: CCC1(C)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.1653, 1.23897, 1.16053
Dipole moment mu (Debye): 1.0625
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1249.9344
Zero-point vibrational energy (Hartree): 0.178956
Internal energy at 0 K (Hartree): -387.04959
Internal energy at 298.15 K (Hartree): -387.039015
Enthalpy at 298.15 K (Hartree): -387.038071
Free energy at 298.15 K (Hartree): -387.084624
Heat capacity at 298.15 K (cal/mol K): 39.351
Atomization energy at 0 K (kcal/mol): -2012.7721405311
Atomization energy at 298.15 K (kcal/mol): -2024.8008605521
Atomization enthalpy at 298.15 K (kcal/mol): -2036.65576058
Atomization free energy at 298.15 K (kcal/mol): -1872.1304308881