Molecule SMILES: OC1CN2C3COC1C23
Rotational constants A, B, C (GHz): 2.88699, 1.83477, 1.49109
Dipole moment mu (Debye): 1.2403
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 921.6707
Zero-point vibrational energy (Hartree): 0.150177
Internal energy at 0 K (Hartree): -439.054834
Internal energy at 298.15 K (Hartree): -439.047773
Enthalpy at 298.15 K (Hartree): -439.046829
Free energy at 298.15 K (Hartree): -439.086251
Heat capacity at 298.15 K (cal/mol K): 28.288
Atomization energy at 0 K (kcal/mol): -1731.1253935341
Atomization energy at 298.15 K (kcal/mol): -1742.692266931
Atomization enthalpy at 298.15 K (kcal/mol): -1752.768178944
Atomization free energy at 298.15 K (kcal/mol): -1607.706295905