Molecule SMILES: CC1(O)CC1CCC#C
Rotational constants A, B, C (GHz): 4.33199, 0.66824, 0.63327
Dipole moment mu (Debye): 1.6132
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1795.418
Zero-point vibrational energy (Hartree): 0.179011
Internal energy at 0 K (Hartree): -387.046095
Internal energy at 298.15 K (Hartree): -387.035624
Enthalpy at 298.15 K (Hartree): -387.03468
Free energy at 298.15 K (Hartree): -387.081901
Heat capacity at 298.15 K (cal/mol K): 38.84
Atomization energy at 0 K (kcal/mol): -2010.578996576
Atomization energy at 298.15 K (kcal/mol): -2022.672977533
Atomization enthalpy at 298.15 K (kcal/mol): -2034.527877561
Atomization free energy at 298.15 K (kcal/mol): -1870.421723881