Molecule SMILES: C1C2OC=NC3COC123
Rotational constants A, B, C (GHz): 2.72533, 2.03632, 1.37158
Dipole moment mu (Debye): 0.7639
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 916.5091
Zero-point vibrational energy (Hartree): 0.126114
Internal energy at 0 K (Hartree): -437.849565
Internal energy at 298.15 K (Hartree): -437.842863
Enthalpy at 298.15 K (Hartree): -437.841919
Free energy at 298.15 K (Hartree): -437.88061
Heat capacity at 298.15 K (cal/mol K): 26.63
Atomization energy at 0 K (kcal/mol): -1602.659868527
Atomization energy at 298.15 K (kcal/mol): -1612.6749121671
Atomization enthalpy at 298.15 K (kcal/mol): -1621.56483217
Atomization free energy at 298.15 K (kcal/mol): -1492.378299322