Molecule SMILES: CC1(CC1(O)C#C)C=O
Rotational constants A, B, C (GHz): 2.24894, 1.44745, 1.0539
Dipole moment mu (Debye): 3.6666
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1162.6189
Zero-point vibrational energy (Hartree): 0.131256
Internal energy at 0 K (Hartree): -421.786095
Internal energy at 298.15 K (Hartree): -421.776272
Enthalpy at 298.15 K (Hartree): -421.775328
Free energy at 298.15 K (Hartree): -421.820448
Heat capacity at 298.15 K (cal/mol K): 35.986
Atomization energy at 0 K (kcal/mol): -1711.4360436411
Atomization energy at 298.15 K (kcal/mol): -1720.381811945
Atomization enthalpy at 298.15 K (kcal/mol): -1729.864727953
Atomization free energy at 298.15 K (kcal/mol): -1596.852900241