Molecule SMILES: CC1CC1CCC=O
Rotational constants A, B, C (GHz): 5.43014, 0.80615, 0.75398
Dipole moment mu (Debye): 2.928
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1517.1925
Zero-point vibrational energy (Hartree): 0.175122
Internal energy at 0 K (Hartree): -349.006213
Internal energy at 298.15 K (Hartree): -348.996896
Enthalpy at 298.15 K (Hartree): -348.995952
Free energy at 298.15 K (Hartree): -349.041367
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1889.4007335861
Atomization energy at 298.15 K (kcal/mol): -1901.3296796761
Atomization enthalpy at 298.15 K (kcal/mol): -1912.592211208
Atomization free energy at 298.15 K (kcal/mol): -1757.961443428