Molecule SMILES: CC#CC1(C)CCC1=O
Rotational constants A, B, C (GHz): 2.43871, 1.00905, 0.98791
Dipole moment mu (Debye): 2.6096
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1387.772
Zero-point vibrational energy (Hartree): 0.156005
Internal energy at 0 K (Hartree): -385.881841
Internal energy at 298.15 K (Hartree): -385.871525
Enthalpy at 298.15 K (Hartree): -385.870581
Free energy at 298.15 K (Hartree): -385.919331
Heat capacity at 298.15 K (cal/mol K): 35.86
Atomization energy at 0 K (kcal/mol): -1907.8507532041
Atomization energy at 298.15 K (kcal/mol): -1918.2648925681
Atomization enthalpy at 298.15 K (kcal/mol): -1928.933800586
Atomization free energy at 298.15 K (kcal/mol): -1782.1211674371