Molecule SMILES: CC1CC2COC(=O)C12
Rotational constants A, B, C (GHz): 2.28949, 1.8805, 1.22479
Dipole moment mu (Debye): 4.2507
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1052.8828
Zero-point vibrational energy (Hartree): 0.160739
Internal energy at 0 K (Hartree): -423.068199
Internal energy at 298.15 K (Hartree): -423.060248
Enthalpy at 298.15 K (Hartree): -423.059304
Free energy at 298.15 K (Hartree): -423.100976
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -1888.1162226631
Atomization energy at 298.15 K (kcal/mol): -1900.0137933031
Atomization enthalpy at 298.15 K (kcal/mol): -1910.682701321
Atomization free energy at 298.15 K (kcal/mol): -1759.1731633071