Molecule SMILES: C1OCC2CC1OC=N2
Rotational constants A, B, C (GHz): 2.41779, 2.1098, 1.71444
Dipole moment mu (Debye): 2.6549
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 881.3758
Zero-point vibrational energy (Hartree): 0.152123
Internal energy at 0 K (Hartree): -439.105748
Internal energy at 298.15 K (Hartree): -439.099209
Enthalpy at 298.15 K (Hartree): -439.098265
Free energy at 298.15 K (Hartree): -439.136349
Heat capacity at 298.15 K (cal/mol K): 26.92
Atomization energy at 0 K (kcal/mol): -1763.0743867601
Atomization energy at 298.15 K (kcal/mol): -1774.9688198551
Atomization enthalpy at 298.15 K (kcal/mol): -1785.044731868
Atomization free energy at 298.15 K (kcal/mol): -1639.1432417871