Molecule SMILES: CCC1(C)CCC(=O)C1
Rotational constants A, B, C (GHz): 2.85954, 1.08382, 0.97543
Dipole moment mu (Debye): 2.9283
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1349.423
Zero-point vibrational energy (Hartree): 0.204814
Internal energy at 0 K (Hartree): -388.3388
Internal energy at 298.15 K (Hartree): -388.329129
Enthalpy at 298.15 K (Hartree): -388.328185
Free energy at 298.15 K (Hartree): -388.37314
Heat capacity at 298.15 K (cal/mol K): 37.202
Atomization energy at 0 K (kcal/mol): -2193.9113985071
Atomization energy at 298.15 K (kcal/mol): -2208.2844921521
Atomization enthalpy at 298.15 K (kcal/mol): -2221.32538419
Atomization free energy at 298.15 K (kcal/mol): -2039.4632358461