Molecule SMILES: CC1C2COC(=O)C12C
Rotational constants A, B, C (GHz): 2.00454, 1.80447, 1.46324
Dipole moment mu (Debye): 4.2914
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1035.4122
Zero-point vibrational energy (Hartree): 0.159544
Internal energy at 0 K (Hartree): -423.071362
Internal energy at 298.15 K (Hartree): -423.062795
Enthalpy at 298.15 K (Hartree): -423.061851
Free energy at 298.15 K (Hartree): -423.104182
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1890.1010336301
Atomization energy at 298.15 K (kcal/mol): -1901.612058726
Atomization enthalpy at 298.15 K (kcal/mol): -1912.280966744
Atomization free energy at 298.15 K (kcal/mol): -1761.184957161