Molecule SMILES: CC1CCC1C#CC=O
Rotational constants A, B, C (GHz): 3.76205, 0.76124, 0.67615
Dipole moment mu (Debye): 3.9308
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1663.1352
Zero-point vibrational energy (Hartree): 0.157616
Internal energy at 0 K (Hartree): -385.864023
Internal energy at 298.15 K (Hartree): -385.854316
Enthalpy at 298.15 K (Hartree): -385.853372
Free energy at 298.15 K (Hartree): -385.900606
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -1896.669797842
Atomization energy at 298.15 K (kcal/mol): -1907.4660901871
Atomization enthalpy at 298.15 K (kcal/mol): -1918.134998205
Atomization free energy at 298.15 K (kcal/mol): -1770.3710614121