Molecule SMILES: OC1C2C3COC2C13
Rotational constants A, B, C (GHz): 5.52458, 1.77538, 1.62258
Dipole moment mu (Debye): 1.7167
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 801.6397
Zero-point vibrational energy (Hartree): 0.13236
Internal energy at 0 K (Hartree): -383.686082
Internal energy at 298.15 K (Hartree): -383.680011
Enthalpy at 298.15 K (Hartree): -383.679067
Free energy at 298.15 K (Hartree): -383.715942
Heat capacity at 298.15 K (cal/mol K): 24.737
Atomization energy at 0 K (kcal/mol): -1552.5250369721
Atomization energy at 298.15 K (kcal/mol): -1562.9360387911
Atomization enthalpy at 298.15 K (kcal/mol): -1571.826586303
Atomization free energy at 298.15 K (kcal/mol): -1444.24961404