Molecule SMILES: CCC1(C)CC=CC1=O
Rotational constants A, B, C (GHz): 2.31904, 1.48426, 1.24426
Dipole moment mu (Debye): 3.2711
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1145.5273
Zero-point vibrational energy (Hartree): 0.182092
Internal energy at 0 K (Hartree): -387.138193
Internal energy at 298.15 K (Hartree): -387.128919
Enthalpy at 298.15 K (Hartree): -387.127975
Free energy at 298.15 K (Hartree): -387.172235
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -2068.3713204581
Atomization energy at 298.15 K (kcal/mol): -2081.2164296881
Atomization enthalpy at 298.15 K (kcal/mol): -2093.071329716
Atomization free energy at 298.15 K (kcal/mol): -1927.1071218871