Molecule SMILES: CCC1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.55104, 1.82418, 1.35422
Dipole moment mu (Debye): 2.6148
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1016.5496
Zero-point vibrational energy (Hartree): 0.175885
Internal energy at 0 K (Hartree): -349.009667
Internal energy at 298.15 K (Hartree): -349.000839
Enthalpy at 298.15 K (Hartree): -348.999895
Free energy at 298.15 K (Hartree): -349.043476
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1891.568149672
Atomization energy at 298.15 K (kcal/mol): -1903.8039476631
Atomization enthalpy at 298.15 K (kcal/mol): -1915.066479195
Atomization free energy at 298.15 K (kcal/mol): -1759.2848599091