Molecule SMILES: CC1(CC(O1)C=O)C#C
Rotational constants A, B, C (GHz): 2.63747, 1.25293, 1.00914
Dipole moment mu (Debye): 2.1056
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1208.0638
Zero-point vibrational energy (Hartree): 0.131841
Internal energy at 0 K (Hartree): -421.781973
Internal energy at 298.15 K (Hartree): -421.772595
Enthalpy at 298.15 K (Hartree): -421.771651
Free energy at 298.15 K (Hartree): -421.81711
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1708.8494515431
Atomization energy at 298.15 K (kcal/mol): -1718.0744613521
Atomization enthalpy at 298.15 K (kcal/mol): -1727.5573773601
Atomization free energy at 298.15 K (kcal/mol): -1594.758275199