Molecule SMILES: CC(C)C1(O)CC(C)C1
Rotational constants A, B, C (GHz): 2.88202, 0.98888, 0.95357
Dipole moment mu (Debye): 1.257
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1456.4813
Zero-point vibrational energy (Hartree): 0.226517
Internal energy at 0 K (Hartree): -389.496519
Internal energy at 298.15 K (Hartree): -389.485769
Enthalpy at 298.15 K (Hartree): -389.484825
Free energy at 298.15 K (Hartree): -389.531661
Heat capacity at 298.15 K (cal/mol K): 41.218
Atomization energy at 0 K (kcal/mol): -2292.538870564
Atomization energy at 298.15 K (kcal/mol): -2308.0119874861
Atomization enthalpy at 298.15 K (kcal/mol): -2322.238871534
Atomization free energy at 298.15 K (kcal/mol): -2125.223008349