Molecule SMILES: CCC1(O)CC(C1)C#C
Rotational constants A, B, C (GHz): 3.8558, 0.87443, 0.83072
Dipole moment mu (Debye): 1.8692
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1476.91
Zero-point vibrational energy (Hartree): 0.180044
Internal energy at 0 K (Hartree): -387.052822
Internal energy at 298.15 K (Hartree): -387.042911
Enthalpy at 298.15 K (Hartree): -387.041967
Free energy at 298.15 K (Hartree): -387.08732
Heat capacity at 298.15 K (cal/mol K): 37.875
Atomization energy at 0 K (kcal/mol): -2014.800249619
Atomization energy at 298.15 K (kcal/mol): -2027.245635616
Atomization enthalpy at 298.15 K (kcal/mol): -2039.100535644
Atomization free energy at 298.15 K (kcal/mol): -1873.822195152