Molecule SMILES: CCC1(O)C2CC1C2
Rotational constants A, B, C (GHz): 3.60036, 1.77464, 1.4956
Dipole moment mu (Debye): 1.3499
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 938.7067
Zero-point vibrational energy (Hartree): 0.177371
Internal energy at 0 K (Hartree): -348.953662
Internal energy at 298.15 K (Hartree): -348.94584
Enthalpy at 298.15 K (Hartree): -348.944896
Free energy at 298.15 K (Hartree): -348.985453
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1856.424508127
Atomization energy at 298.15 K (kcal/mol): -1869.291580172
Atomization enthalpy at 298.15 K (kcal/mol): -1880.554111704
Atomization free energy at 298.15 K (kcal/mol): -1722.874905202