Molecule SMILES: CC1OCC1(C)C=O
Rotational constants A, B, C (GHz): 2.98028, 1.68275, 1.47834
Dipole moment mu (Debye): 3.0906
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 949.6621
Zero-point vibrational energy (Hartree): 0.151201
Internal energy at 0 K (Hartree): -384.935361
Internal energy at 298.15 K (Hartree): -384.926526
Enthalpy at 298.15 K (Hartree): -384.925582
Free energy at 298.15 K (Hartree): -384.969401
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1708.6072330691
Atomization energy at 298.15 K (kcal/mol): -1719.0609055
Atomization enthalpy at 298.15 K (kcal/mol): -1729.137445022
Atomization free energy at 298.15 K (kcal/mol): -1589.583835985