Molecule SMILES: C1CC1CC#CCC=O
Rotational constants A, B, C (GHz): 7.47747, 0.48019, 0.46747
Dipole moment mu (Debye): 2.8536
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 2297.9799
Zero-point vibrational energy (Hartree): 0.156749
Internal energy at 0 K (Hartree): -385.858587
Internal energy at 298.15 K (Hartree): -385.848551
Enthalpy at 298.15 K (Hartree): -385.847607
Free energy at 298.15 K (Hartree): -385.896614
Heat capacity at 298.15 K (cal/mol K): 34.53
Atomization energy at 0 K (kcal/mol): -1893.258658918
Atomization energy at 298.15 K (kcal/mol): -1903.8485008021
Atomization enthalpy at 298.15 K (kcal/mol): -1914.51740882
Atomization free energy at 298.15 K (kcal/mol): -1767.8660454841