Molecule SMILES: O=C1CC23CCC12OC3
Rotational constants A, B, C (GHz): 2.58691, 1.70564, 1.58224
Dipole moment mu (Debye): 3.6425
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 938.7042
Zero-point vibrational energy (Hartree): 0.135356
Internal energy at 0 K (Hartree): -421.760252
Internal energy at 298.15 K (Hartree): -421.752832
Enthalpy at 298.15 K (Hartree): -421.751888
Free energy at 298.15 K (Hartree): -421.792168
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1695.2193285541
Atomization energy at 298.15 K (kcal/mol): -1705.673000985
Atomization enthalpy at 298.15 K (kcal/mol): -1715.155916993
Atomization free energy at 298.15 K (kcal/mol): -1579.106945721