Molecule SMILES: CC(O)C1C2CC1C2
Rotational constants A, B, C (GHz): 4.01423, 1.44561, 1.31625
Dipole moment mu (Debye): 1.3615
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1026.7949
Zero-point vibrational energy (Hartree): 0.177518
Internal energy at 0 K (Hartree): -348.949651
Internal energy at 298.15 K (Hartree): -348.941769
Enthalpy at 298.15 K (Hartree): -348.940825
Free energy at 298.15 K (Hartree): -348.981985
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1853.9075695281
Atomization energy at 298.15 K (kcal/mol): -1866.736991033
Atomization enthalpy at 298.15 K (kcal/mol): -1877.999522565
Atomization free energy at 298.15 K (kcal/mol): -1720.69870399