Molecule SMILES: CC(CO)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.15312, 1.26464, 0.9272
Dipole moment mu (Debye): 1.0814
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1333.5586
Zero-point vibrational energy (Hartree): 0.180037
Internal energy at 0 K (Hartree): -387.039941
Internal energy at 298.15 K (Hartree): -387.029754
Enthalpy at 298.15 K (Hartree): -387.028809
Free energy at 298.15 K (Hartree): -387.074778
Heat capacity at 298.15 K (cal/mol K): 38.554
Atomization energy at 0 K (kcal/mol): -2006.71730619
Atomization energy at 298.15 K (kcal/mol): -2018.9894997031
Atomization enthalpy at 298.15 K (kcal/mol): -2030.843772222
Atomization free energy at 298.15 K (kcal/mol): -1865.951977274