Molecule SMILES: CC#CC1(C)CC1C=O
Rotational constants A, B, C (GHz): 1.96233, 1.1007, 0.80524
Dipole moment mu (Debye): 3.3063
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1496.0046
Zero-point vibrational energy (Hartree): 0.155846
Internal energy at 0 K (Hartree): -385.873061
Internal energy at 298.15 K (Hartree): -385.862686
Enthalpy at 298.15 K (Hartree): -385.861742
Free energy at 298.15 K (Hartree): -385.909838
Heat capacity at 298.15 K (cal/mol K): 36.249
Atomization energy at 0 K (kcal/mol): -1902.3412241841
Atomization energy at 298.15 K (kcal/mol): -1912.7183405171
Atomization enthalpy at 298.15 K (kcal/mol): -1923.387248535
Atomization free energy at 298.15 K (kcal/mol): -1776.1642245001