Molecule SMILES: CC1(CC=O)CCC1O
Rotational constants A, B, C (GHz): 3.02039, 0.98576, 0.90053
Dipole moment mu (Debye): 3.9224
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1370.7503
Zero-point vibrational energy (Hartree): 0.17964
Internal energy at 0 K (Hartree): -424.225224
Internal energy at 298.15 K (Hartree): -424.215138
Enthalpy at 298.15 K (Hartree): -424.214194
Free energy at 298.15 K (Hartree): -424.260639
Heat capacity at 298.15 K (cal/mol K): 36.807
Atomization energy at 0 K (kcal/mol): -1986.3082034741
Atomization energy at 298.15 K (kcal/mol): -1998.6431478871
Atomization enthalpy at 298.15 K (kcal/mol): -2010.4980479151
Atomization free energy at 298.15 K (kcal/mol): -1845.6495510881