Molecule SMILES: CC1CC1(O)C#CCO
Rotational constants A, B, C (GHz): 3.45836, 0.68803, 0.65946
Dipole moment mu (Debye): 1.3468
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1783.7337
Zero-point vibrational energy (Hartree): 0.156158
Internal energy at 0 K (Hartree): -422.974625
Internal energy at 298.15 K (Hartree): -422.964116
Enthalpy at 298.15 K (Hartree): -422.963172
Free energy at 298.15 K (Hartree): -423.011153
Heat capacity at 298.15 K (cal/mol K): 37.39
Atomization energy at 0 K (kcal/mol): -1829.3976954971
Atomization energy at 298.15 K (kcal/mol): -1839.690098115
Atomization enthalpy at 298.15 K (kcal/mol): -1850.359006133
Atomization free energy at 298.15 K (kcal/mol): -1702.8084224