Molecule SMILES: OC1COC11CNC1=N
Rotational constants A, B, C (GHz): 2.56271, 1.41004, 1.2883
Dipole moment mu (Debye): 3.1129
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1064.6741
Zero-point vibrational energy (Hartree): 0.135663
Internal energy at 0 K (Hartree): -455.103721
Internal energy at 298.15 K (Hartree): -455.095083
Enthalpy at 298.15 K (Hartree): -455.094139
Free energy at 298.15 K (Hartree): -455.137412
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1613.1982546731
Atomization energy at 298.15 K (kcal/mol): -1622.886366124
Atomization enthalpy at 298.15 K (kcal/mol): -1632.369282132
Atomization free energy at 298.15 K (kcal/mol): -1497.583486477