Molecule SMILES: C1C2CN3C4COC12C34
Rotational constants A, B, C (GHz): 2.59658, 2.35612, 1.65975
Dipole moment mu (Debye): 0.5323
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 859.4021
Zero-point vibrational energy (Hartree): 0.150782
Internal energy at 0 K (Hartree): -401.886304
Internal energy at 298.15 K (Hartree): -401.880056
Enthalpy at 298.15 K (Hartree): -401.879112
Free energy at 298.15 K (Hartree): -401.91648
Heat capacity at 298.15 K (cal/mol K): 26.847
Atomization energy at 0 K (kcal/mol): -1762.047154527
Atomization energy at 298.15 K (kcal/mol): -1774.1248202501
Atomization enthalpy at 298.15 K (kcal/mol): -1784.200732263
Atomization free energy at 298.15 K (kcal/mol): -1638.105341901