Molecule SMILES: C1COC(=NCCO)N1
Rotational constants A, B, C (GHz): 5.05537, 0.77974, 0.69716
Dipole moment mu (Debye): 5.4984
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1608.5926
Zero-point vibrational energy (Hartree): 0.161
Internal energy at 0 K (Hartree): -456.355377
Internal energy at 298.15 K (Hartree): -456.346433
Enthalpy at 298.15 K (Hartree): -456.345489
Free energy at 298.15 K (Hartree): -456.390634
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1770.772039663
Atomization energy at 298.15 K (kcal/mol): -1782.045238848
Atomization enthalpy at 298.15 K (kcal/mol): -1792.714146866
Atomization free energy at 298.15 K (kcal/mol): -1642.768988789