Molecule SMILES: CC1(CC1C#C)OC=O
Rotational constants A, B, C (GHz): 3.06052, 0.96878, 0.91707
Dipole moment mu (Debye): 3.5517
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1327.2312
Zero-point vibrational energy (Hartree): 0.132232
Internal energy at 0 K (Hartree): -421.803063
Internal energy at 298.15 K (Hartree): -421.793626
Enthalpy at 298.15 K (Hartree): -421.792682
Free energy at 298.15 K (Hartree): -421.837405
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1722.0836163531
Atomization energy at 298.15 K (kcal/mol): -1731.2716031311
Atomization enthalpy at 298.15 K (kcal/mol): -1740.7545191391
Atomization free energy at 298.15 K (kcal/mol): -1607.4935703541