Molecule SMILES: CC1C2COCC12C
Rotational constants A, B, C (GHz): 2.59028, 2.20532, 1.716
Dipole moment mu (Debye): 1.5467
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 896.0114
Zero-point vibrational energy (Hartree): 0.177733
Internal energy at 0 K (Hartree): -349.004902
Internal energy at 298.15 K (Hartree): -348.996883
Enthalpy at 298.15 K (Hartree): -348.995939
Free energy at 298.15 K (Hartree): -349.036647
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1888.5780692871
Atomization energy at 298.15 K (kcal/mol): -1901.3215220591
Atomization enthalpy at 298.15 K (kcal/mol): -1912.584053591
Atomization free energy at 298.15 K (kcal/mol): -1754.9996009481