Molecule SMILES: CC#CC1C(C)C1CO
Rotational constants A, B, C (GHz): 1.88058, 1.18796, 0.88056
Dipole moment mu (Debye): 1.845
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1446.7768
Zero-point vibrational energy (Hartree): 0.180477
Internal energy at 0 K (Hartree): -387.055372
Internal energy at 298.15 K (Hartree): -387.044565
Enthalpy at 298.15 K (Hartree): -387.043621
Free energy at 298.15 K (Hartree): -387.092502
Heat capacity at 298.15 K (cal/mol K): 38.027
Atomization energy at 0 K (kcal/mol): -2016.400397569
Atomization energy at 298.15 K (kcal/mol): -2028.2835355021
Atomization enthalpy at 298.15 K (kcal/mol): -2040.13843553
Atomization free energy at 298.15 K (kcal/mol): -1877.0739467901