Molecule SMILES: O=C1CC23OC4C2C1C34
Rotational constants A, B, C (GHz): 4.45966, 1.58097, 1.37081
Dipole moment mu (Debye): 1.5705
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 895.8694
Zero-point vibrational energy (Hartree): 0.113285
Internal energy at 0 K (Hartree): -420.530929
Internal energy at 298.15 K (Hartree): -420.524901
Enthalpy at 298.15 K (Hartree): -420.523956
Free energy at 298.15 K (Hartree): -420.561167
Heat capacity at 298.15 K (cal/mol K): 25.189
Atomization energy at 0 K (kcal/mol): -1551.6597020611
Atomization energy at 298.15 K (kcal/mol): -1561.209761532
Atomization enthalpy at 298.15 K (kcal/mol): -1569.506058021
Atomization free energy at 298.15 K (kcal/mol): -1447.865320898