Molecule SMILES: C1OC2C1N=C1OCC21
Rotational constants A, B, C (GHz): 3.52038, 1.67294, 1.41118
Dipole moment mu (Debye): 2.7825
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 918.7094
Zero-point vibrational energy (Hartree): 0.126878
Internal energy at 0 K (Hartree): -437.83362
Internal energy at 298.15 K (Hartree): -437.827223
Enthalpy at 298.15 K (Hartree): -437.826279
Free energy at 298.15 K (Hartree): -437.864415
Heat capacity at 298.15 K (cal/mol K): 25.446
Atomization energy at 0 K (kcal/mol): -1592.654237522
Atomization energy at 298.15 K (kcal/mol): -1602.8606714071
Atomization enthalpy at 298.15 K (kcal/mol): -1611.75059141
Atomization free energy at 298.15 K (kcal/mol): -1482.2157910671