Molecule SMILES: C(C1CO1)C1COC=N1
Rotational constants A, B, C (GHz): 5.19245, 0.83281, 0.78215
Dipole moment mu (Debye): 2.1041
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1447.6599
Zero-point vibrational energy (Hartree): 0.148595
Internal energy at 0 K (Hartree): -439.072525
Internal energy at 298.15 K (Hartree): -439.064291
Enthalpy at 298.15 K (Hartree): -439.063347
Free energy at 298.15 K (Hartree): -439.106817
Heat capacity at 298.15 K (cal/mol K): 29.495
Atomization energy at 0 K (kcal/mol): -1742.2266552531
Atomization energy at 298.15 K (kcal/mol): -1753.0574605931
Atomization enthalpy at 298.15 K (kcal/mol): -1763.133372606
Atomization free energy at 298.15 K (kcal/mol): -1620.611645999