Molecule SMILES: CC1(CCC(=O)O1)C#C
Rotational constants A, B, C (GHz): 2.57247, 1.32123, 1.2304
Dipole moment mu (Debye): 4.2442
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1110.6277
Zero-point vibrational energy (Hartree): 0.134415
Internal energy at 0 K (Hartree): -421.846762
Internal energy at 298.15 K (Hartree): -421.838169
Enthalpy at 298.15 K (Hartree): -421.837225
Free energy at 298.15 K (Hartree): -421.879907
Heat capacity at 298.15 K (cal/mol K): 32.56
Atomization energy at 0 K (kcal/mol): -1749.5051321441
Atomization energy at 298.15 K (kcal/mol): -1759.2227365181
Atomization enthalpy at 298.15 K (kcal/mol): -1768.705652526
Atomization free energy at 298.15 K (kcal/mol): -1634.1639578721