Molecule SMILES: CC(C)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.65393, 1.62571, 1.22958
Dipole moment mu (Debye): 1.425
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1106.9106
Zero-point vibrational energy (Hartree): 0.198347
Internal energy at 0 K (Hartree): -350.196633
Internal energy at 298.15 K (Hartree): -350.186767
Enthalpy at 298.15 K (Hartree): -350.185822
Free energy at 298.15 K (Hartree): -350.230804
Heat capacity at 298.15 K (cal/mol K): 36.538
Atomization energy at 0 K (kcal/mol): -2008.5483774521
Atomization energy at 298.15 K (kcal/mol): -2021.909926589
Atomization enthalpy at 298.15 K (kcal/mol): -2034.357822622
Atomization free energy at 298.15 K (kcal/mol): -1863.121284175