Molecule SMILES: OC1CC23CC(C2)C13O
Rotational constants A, B, C (GHz): 2.59281, 1.73502, 1.48822
Dipole moment mu (Debye): 0.7866
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 972.7138
Zero-point vibrational energy (Hartree): 0.158587
Internal energy at 0 K (Hartree): -422.895878
Internal energy at 298.15 K (Hartree): -422.887908
Enthalpy at 298.15 K (Hartree): -422.886964
Free energy at 298.15 K (Hartree): -422.927594
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1779.9832442741
Atomization energy at 298.15 K (kcal/mol): -1791.8688922431
Atomization enthalpy at 298.15 K (kcal/mol): -1802.537800261
Atomization free energy at 298.15 K (kcal/mol): -1650.3743978691