Molecule SMILES: O=CC1CC11OCC1=O
Rotational constants A, B, C (GHz): 3.10119, 1.09387, 1.0133
Dipole moment mu (Debye): 2.7836
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1193.7416
Zero-point vibrational energy (Hartree): 0.109867
Internal energy at 0 K (Hartree): -457.747987
Internal energy at 298.15 K (Hartree): -457.739757
Enthalpy at 298.15 K (Hartree): -457.738813
Free energy at 298.15 K (Hartree): -457.781529
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1551.1896978201
Atomization energy at 298.15 K (kcal/mol): -1559.3573549641
Atomization enthalpy at 298.15 K (kcal/mol): -1567.654278962
Atomization free energy at 298.15 K (kcal/mol): -1449.212582721