Molecule SMILES: CC#CC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.11064, 1.00614, 0.71544
Dipole moment mu (Debye): 2.9033
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1603.0291
Zero-point vibrational energy (Hartree): 0.156136
Internal energy at 0 K (Hartree): -385.860678
Internal energy at 298.15 K (Hartree): -385.850264
Enthalpy at 298.15 K (Hartree): -385.84932
Free energy at 298.15 K (Hartree): -385.89863
Heat capacity at 298.15 K (cal/mol K): 35.439
Atomization energy at 0 K (kcal/mol): -1894.5707802371
Atomization energy at 298.15 K (kcal/mol): -1904.9234237191
Atomization enthalpy at 298.15 K (kcal/mol): -1915.592331737
Atomization free energy at 298.15 K (kcal/mol): -1769.1311036281