Molecule SMILES: CC1CC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.98434, 1.72394, 1.32707
Dipole moment mu (Debye): 2.1291
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 963.0695
Zero-point vibrational energy (Hartree): 0.127484
Internal energy at 0 K (Hartree): -346.574479
Internal energy at 298.15 K (Hartree): -346.565961
Enthalpy at 298.15 K (Hartree): -346.565017
Free energy at 298.15 K (Hartree): -346.607032
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1619.169002808
Atomization energy at 298.15 K (kcal/mol): -1628.0451176131
Atomization enthalpy at 298.15 K (kcal/mol): -1636.935665125
Atomization free energy at 298.15 K (kcal/mol): -1512.8394852851