Molecule SMILES: NC12CC1OCOC2=N
Rotational constants A, B, C (GHz): 2.29224, 1.99271, 1.28305
Dipole moment mu (Debye): 1.3912
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 988.6017
Zero-point vibrational energy (Hartree): 0.13789
Internal energy at 0 K (Hartree): -455.129637
Internal energy at 298.15 K (Hartree): -455.121844
Enthalpy at 298.15 K (Hartree): -455.1209
Free energy at 298.15 K (Hartree): -455.161836
Heat capacity at 298.15 K (cal/mol K): 30.265
Atomization energy at 0 K (kcal/mol): -1629.460777917
Atomization energy at 298.15 K (kcal/mol): -1639.679134473
Atomization enthalpy at 298.15 K (kcal/mol): -1649.162050481
Atomization free energy at 298.15 K (kcal/mol): -1512.909766293