Molecule SMILES: C1C2NC3COC=NC123
Rotational constants A, B, C (GHz): 3.25875, 1.77591, 1.28222
Dipole moment mu (Debye): 1.7768
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 957.3113
Zero-point vibrational energy (Hartree): 0.139158
Internal energy at 0 K (Hartree): -417.963915
Internal energy at 298.15 K (Hartree): -417.957216
Enthalpy at 298.15 K (Hartree): -417.956272
Free energy at 298.15 K (Hartree): -417.994798
Heat capacity at 298.15 K (cal/mol K): 27.27
Atomization energy at 0 K (kcal/mol): -1662.144584182
Atomization energy at 298.15 K (kcal/mol): -1673.0500630931
Atomization enthalpy at 298.15 K (kcal/mol): -1682.532979101
Atomization free energy at 298.15 K (kcal/mol): -1545.023794386