Molecule SMILES: CC1C2OC2C11CO1
Rotational constants A, B, C (GHz): 3.13098, 2.16881, 1.61649
Dipole moment mu (Debye): 0.6478
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 829.7886
Zero-point vibrational energy (Hartree): 0.129215
Internal energy at 0 K (Hartree): -383.672561
Internal energy at 298.15 K (Hartree): -383.665428
Enthalpy at 298.15 K (Hartree): -383.664484
Free energy at 298.15 K (Hartree): -383.703721
Heat capacity at 298.15 K (cal/mol K): 27.245
Atomization energy at 0 K (kcal/mol): -1544.040487783
Atomization energy at 298.15 K (kcal/mol): -1553.785075044
Atomization enthalpy at 298.15 K (kcal/mol): -1562.675622556
Atomization free energy at 298.15 K (kcal/mol): -1436.580826551