Molecule SMILES: CC1C2C3OC2(CO)C13
Rotational constants A, B, C (GHz): 3.6093, 1.20342, 1.06887
Dipole moment mu (Debye): 2.1936
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1186.1906
Zero-point vibrational energy (Hartree): 0.158105
Internal energy at 0 K (Hartree): -422.930632
Internal energy at 298.15 K (Hartree): -422.922323
Enthalpy at 298.15 K (Hartree): -422.921379
Free energy at 298.15 K (Hartree): -422.963514
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1801.7916920601
Atomization energy at 298.15 K (kcal/mol): -1813.464614478
Atomization enthalpy at 298.15 K (kcal/mol): -1824.1335224961
Atomization free energy at 298.15 K (kcal/mol): -1672.914521149