Molecule SMILES: CC1(CC1)OC(=O)C#C
Rotational constants A, B, C (GHz): 3.52923, 1.01915, 0.95738
Dipole moment mu (Debye): 1.7166
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1290.946
Zero-point vibrational energy (Hartree): 0.132514
Internal energy at 0 K (Hartree): -421.805767
Internal energy at 298.15 K (Hartree): -421.796484
Enthalpy at 298.15 K (Hartree): -421.79554
Free energy at 298.15 K (Hartree): -421.840028
Heat capacity at 298.15 K (cal/mol K): 34.072
Atomization energy at 0 K (kcal/mol): -1723.7804006891
Atomization energy at 298.15 K (kcal/mol): -1733.0650238531
Atomization enthalpy at 298.15 K (kcal/mol): -1742.5479398611
Atomization free energy at 298.15 K (kcal/mol): -1609.139526461