Molecule SMILES: CC#CC1(CC1)CO
Rotational constants A, B, C (GHz): 2.81104, 1.34959, 1.0207
Dipole moment mu (Debye): 1.8313
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1205.8362
Zero-point vibrational energy (Hartree): 0.151923
Internal energy at 0 K (Hartree): -347.765835
Internal energy at 298.15 K (Hartree): -347.756437
Enthalpy at 298.15 K (Hartree): -347.755492
Free energy at 298.15 K (Hartree): -347.801129
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1738.903995098
Atomization energy at 298.15 K (kcal/mol): -1749.0050074711
Atomization enthalpy at 298.15 K (kcal/mol): -1759.080919484
Atomization free energy at 298.15 K (kcal/mol): -1620.9235179721