Molecule SMILES: CC#CC1CC(O)C1O
Rotational constants A, B, C (GHz): 3.80518, 0.84948, 0.78361
Dipole moment mu (Debye): 3.171
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1515.6194
Zero-point vibrational energy (Hartree): 0.157515
Internal energy at 0 K (Hartree): -422.990487
Internal energy at 298.15 K (Hartree): -422.980627
Enthalpy at 298.15 K (Hartree): -422.979683
Free energy at 298.15 K (Hartree): -423.026316
Heat capacity at 298.15 K (cal/mol K): 35.574
Atomization energy at 0 K (kcal/mol): -1839.351243255
Atomization energy at 298.15 K (kcal/mol): -1850.0508992141
Atomization enthalpy at 298.15 K (kcal/mol): -1860.7198072321
Atomization free energy at 298.15 K (kcal/mol): -1712.3233413671