Molecule SMILES: OC12C3C4C1OC2CN34
Rotational constants A, B, C (GHz): 2.65545, 2.12868, 1.85424
Dipole moment mu (Debye): 1.3907
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 817.0441
Zero-point vibrational energy (Hartree): 0.125953
Internal energy at 0 K (Hartree): -437.811069
Internal energy at 298.15 K (Hartree): -437.804849
Enthalpy at 298.15 K (Hartree): -437.803905
Free energy at 298.15 K (Hartree): -437.841216
Heat capacity at 298.15 K (cal/mol K): 26.324
Atomization energy at 0 K (kcal/mol): -1578.503282063
Atomization energy at 298.15 K (kcal/mol): -1588.820785041
Atomization enthalpy at 298.15 K (kcal/mol): -1597.710705044
Atomization free energy at 298.15 K (kcal/mol): -1467.658209776