Molecule SMILES: CCOC1=NCC2OC12
Rotational constants A, B, C (GHz): 4.60834, 0.95994, 0.84469
Dipole moment mu (Debye): 1.7737
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1389.2692
Zero-point vibrational energy (Hartree): 0.14776
Internal energy at 0 K (Hartree): -439.077545
Internal energy at 298.15 K (Hartree): -439.069264
Enthalpy at 298.15 K (Hartree): -439.06832
Free energy at 298.15 K (Hartree): -439.111029
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -1745.376750433
Atomization energy at 298.15 K (kcal/mol): -1756.17806285
Atomization enthalpy at 298.15 K (kcal/mol): -1766.2539748631
Atomization free energy at 298.15 K (kcal/mol): -1623.254713907