Molecule SMILES: C#CC1(CCC1)OC=O
Rotational constants A, B, C (GHz): 2.45703, 1.27129, 0.98728
Dipole moment mu (Debye): 4.1598
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1224.8092
Zero-point vibrational energy (Hartree): 0.133361
Internal energy at 0 K (Hartree): -421.799825
Internal energy at 298.15 K (Hartree): -421.79079
Enthalpy at 298.15 K (Hartree): -421.789845
Free energy at 298.15 K (Hartree): -421.834101
Heat capacity at 298.15 K (cal/mol K): 32.757
Atomization energy at 0 K (kcal/mol): -1720.0517422111
Atomization energy at 298.15 K (kcal/mol): -1729.491987607
Atomization enthalpy at 298.15 K (kcal/mol): -1738.974276106
Atomization free energy at 298.15 K (kcal/mol): -1605.420280618