Molecule SMILES: CC1(CC1CC#C)C=O
Rotational constants A, B, C (GHz): 4.19277, 0.78524, 0.74935
Dipole moment mu (Debye): 2.4451
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1540.607
Zero-point vibrational energy (Hartree): 0.155894
Internal energy at 0 K (Hartree): -385.860914
Internal energy at 298.15 K (Hartree): -385.850985
Enthalpy at 298.15 K (Hartree): -385.850041
Free energy at 298.15 K (Hartree): -385.896193
Heat capacity at 298.15 K (cal/mol K): 36.017
Atomization energy at 0 K (kcal/mol): -1894.718872361
Atomization energy at 298.15 K (kcal/mol): -1905.3758577081
Atomization enthalpy at 298.15 K (kcal/mol): -1916.044765726
Atomization free energy at 298.15 K (kcal/mol): -1767.6018641951