Molecule SMILES: CC(C)C(C)C1CC1O
Rotational constants A, B, C (GHz): 2.53238, 1.05883, 0.84333
Dipole moment mu (Debye): 1.4142
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1492.9424
Zero-point vibrational energy (Hartree): 0.226869
Internal energy at 0 K (Hartree): -389.481001
Internal energy at 298.15 K (Hartree): -389.470064
Enthalpy at 298.15 K (Hartree): -389.46912
Free energy at 298.15 K (Hartree): -389.516748
Heat capacity at 298.15 K (cal/mol K): 41.355
Atomization energy at 0 K (kcal/mol): -2282.8011859021
Atomization energy at 298.15 K (kcal/mol): -2298.1569586411
Atomization enthalpy at 298.15 K (kcal/mol): -2312.383842689
Atomization free energy at 298.15 K (kcal/mol): -2115.8649666321