Molecule SMILES: CC1=CCC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.00978, 1.2826, 0.97551
Dipole moment mu (Debye): 3.3363
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1214.7351
Zero-point vibrational energy (Hartree): 0.134379
Internal energy at 0 K (Hartree): -384.700828
Internal energy at 298.15 K (Hartree): -384.691914
Enthalpy at 298.15 K (Hartree): -384.69097
Free energy at 298.15 K (Hartree): -384.734953
Heat capacity at 298.15 K (cal/mol K): 32.64
Atomization energy at 0 K (kcal/mol): -1794.6060865011
Atomization energy at 298.15 K (kcal/mol): -1804.1228879951
Atomization enthalpy at 298.15 K (kcal/mol): -1813.605804003
Atomization free energy at 298.15 K (kcal/mol): -1680.1358947211