Molecule SMILES: C1C2NC11COC=NC21
Rotational constants A, B, C (GHz): 3.29457, 1.79228, 1.4543
Dipole moment mu (Debye): 1.2315
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 906.3461
Zero-point vibrational energy (Hartree): 0.139624
Internal energy at 0 K (Hartree): -417.928411
Internal energy at 298.15 K (Hartree): -417.922011
Enthalpy at 298.15 K (Hartree): -417.921067
Free energy at 298.15 K (Hartree): -417.959004
Heat capacity at 298.15 K (cal/mol K): 26.326
Atomization energy at 0 K (kcal/mol): -1639.865504646
Atomization energy at 298.15 K (kcal/mol): -1650.958608748
Atomization enthalpy at 298.15 K (kcal/mol): -1660.441524756
Atomization free energy at 298.15 K (kcal/mol): -1522.56273724