Molecule SMILES: CC(O)C1CCC1C=O
Rotational constants A, B, C (GHz): 2.13564, 1.37147, 0.91325
Dipole moment mu (Debye): 3.8708
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1313.5071
Zero-point vibrational energy (Hartree): 0.180815
Internal energy at 0 K (Hartree): -424.224214
Internal energy at 298.15 K (Hartree): -424.214472
Enthalpy at 298.15 K (Hartree): -424.213527
Free energy at 298.15 K (Hartree): -424.259062
Heat capacity at 298.15 K (cal/mol K): 36.008
Atomization energy at 0 K (kcal/mol): -1985.6744193841
Atomization energy at 298.15 K (kcal/mol): -1998.225226893
Atomization enthalpy at 298.15 K (kcal/mol): -2010.079499412
Atomization free energy at 298.15 K (kcal/mol): -1844.6599693951