Molecule SMILES: CCC1(C)CCC1=O
Rotational constants A, B, C (GHz): 2.60474, 1.78565, 1.54082
Dipole moment mu (Debye): 2.5428
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 978.765
Zero-point vibrational energy (Hartree): 0.175154
Internal energy at 0 K (Hartree): -349.025696
Internal energy at 298.15 K (Hartree): -349.016626
Enthalpy at 298.15 K (Hartree): -349.015681
Free energy at 298.15 K (Hartree): -349.059399
Heat capacity at 298.15 K (cal/mol K): 33.31
Atomization energy at 0 K (kcal/mol): -1901.626491433
Atomization energy at 298.15 K (kcal/mol): -1913.710432246
Atomization enthalpy at 298.15 K (kcal/mol): -1924.972336269
Atomization free energy at 298.15 K (kcal/mol): -1769.276685716