Molecule SMILES: CC(C)(C)C1CCC1=O
Rotational constants A, B, C (GHz): 2.3733, 1.32995, 1.07407
Dipole moment mu (Debye): 2.5331
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1261.9997
Zero-point vibrational energy (Hartree): 0.203138
Internal energy at 0 K (Hartree): -388.313866
Internal energy at 298.15 K (Hartree): -388.303714
Enthalpy at 298.15 K (Hartree): -388.30277
Free energy at 298.15 K (Hartree): -388.348536
Heat capacity at 298.15 K (cal/mol K): 38.661
Atomization energy at 0 K (kcal/mol): -2178.2650891011
Atomization energy at 298.15 K (kcal/mol): -2192.3363509171
Atomization enthalpy at 298.15 K (kcal/mol): -2205.377242955
Atomization free energy at 298.15 K (kcal/mol): -2024.0240044101