Molecule SMILES: CC1(CO)CCC1C#C
Rotational constants A, B, C (GHz): 2.583, 1.16466, 0.99297
Dipole moment mu (Debye): 1.3058
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1289.9547
Zero-point vibrational energy (Hartree): 0.180158
Internal energy at 0 K (Hartree): -387.045805
Internal energy at 298.15 K (Hartree): -387.035743
Enthalpy at 298.15 K (Hartree): -387.034799
Free energy at 298.15 K (Hartree): -387.080446
Heat capacity at 298.15 K (cal/mol K): 37.81
Atomization energy at 0 K (kcal/mol): -2010.397018966
Atomization energy at 298.15 K (kcal/mol): -2022.7476511041
Atomization enthalpy at 298.15 K (kcal/mol): -2034.602551132
Atomization free energy at 298.15 K (kcal/mol): -1869.508698286