Molecule SMILES: C1COC(O1)C(=N)N
Rotational constants A, B, C (GHz): 3.71979, 1.81597, 1.42602
Dipole moment mu (Debye): 3.1613
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 883.6949
Zero-point vibrational energy (Hartree): 0.132477
Internal energy at 0 K (Hartree): -417.061634
Internal energy at 298.15 K (Hartree): -417.054093
Enthalpy at 298.15 K (Hartree): -417.053149
Free energy at 298.15 K (Hartree): -417.094236
Heat capacity at 298.15 K (cal/mol K): 27.614
Atomization energy at 0 K (kcal/mol): -1490.636334338
Atomization energy at 298.15 K (kcal/mol): -1500.123642909
Atomization enthalpy at 298.15 K (kcal/mol): -1509.014190421
Atomization free energy at 298.15 K (kcal/mol): -1383.465327246