Molecule SMILES: OC1C2C3CC2(C=O)C13
Rotational constants A, B, C (GHz): 3.6693, 1.25454, 1.06085
Dipole moment mu (Debye): 2.8207
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1118.9059
Zero-point vibrational energy (Hartree): 0.13514
Internal energy at 0 K (Hartree): -421.75231
Internal energy at 298.15 K (Hartree): -421.744552
Enthalpy at 298.15 K (Hartree): -421.743608
Free energy at 298.15 K (Hartree): -421.784678
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1690.2356520761
Atomization energy at 298.15 K (kcal/mol): -1700.477226465
Atomization enthalpy at 298.15 K (kcal/mol): -1709.960142473
Atomization free energy at 298.15 K (kcal/mol): -1574.4069033111