Molecule SMILES: OC1C2OC3(CCC3)C12
Rotational constants A, B, C (GHz): 3.34908, 1.38607, 1.21922
Dipole moment mu (Debye): 1.6901
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1077.6712
Zero-point vibrational energy (Hartree): 0.159319
Internal energy at 0 K (Hartree): -422.967064
Internal energy at 298.15 K (Hartree): -422.9593
Enthalpy at 298.15 K (Hartree): -422.958356
Free energy at 298.15 K (Hartree): -422.999187
Heat capacity at 298.15 K (cal/mol K): 31.11
Atomization energy at 0 K (kcal/mol): -1824.6530999481
Atomization energy at 298.15 K (kcal/mol): -1836.668014771
Atomization enthalpy at 298.15 K (kcal/mol): -1847.336922789
Atomization free energy at 298.15 K (kcal/mol): -1695.299649706