Molecule SMILES: C1CC1CC(=O)CCO
Rotational constants A, B, C (GHz): 3.15512, 0.74418, 0.65379
Dipole moment mu (Debye): 1.1861
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1757.0505
Zero-point vibrational energy (Hartree): 0.180421
Internal energy at 0 K (Hartree): -424.225597
Internal energy at 298.15 K (Hartree): -424.215252
Enthalpy at 298.15 K (Hartree): -424.214308
Free energy at 298.15 K (Hartree): -424.263031
Heat capacity at 298.15 K (cal/mol K): 36.453
Atomization energy at 0 K (kcal/mol): -1986.5422643311
Atomization energy at 298.15 K (kcal/mol): -1998.7146839131
Atomization enthalpy at 298.15 K (kcal/mol): -2010.569583941
Atomization free energy at 298.15 K (kcal/mol): -1847.150552616