Molecule SMILES: CCC1(C)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.27884, 1.45309, 1.30043
Dipole moment mu (Debye): 3.0222
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1140.4741
Zero-point vibrational energy (Hartree): 0.181386
Internal energy at 0 K (Hartree): -387.090195
Internal energy at 298.15 K (Hartree): -387.08094
Enthalpy at 298.15 K (Hartree): -387.079996
Free energy at 298.15 K (Hartree): -387.123852
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -2038.2521434761
Atomization energy at 298.15 K (kcal/mol): -2051.1091753771
Atomization enthalpy at 298.15 K (kcal/mol): -2062.964075405
Atomization free energy at 298.15 K (kcal/mol): -1896.7463539401