Molecule SMILES: C1OCC23NC4C2NC134
Rotational constants A, B, C (GHz): 3.0223, 1.93602, 1.70074
Dipole moment mu (Debye): 1.9133
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 854.8435
Zero-point vibrational energy (Hartree): 0.138651
Internal energy at 0 K (Hartree): -417.862321
Internal energy at 298.15 K (Hartree): -417.85588
Enthalpy at 298.15 K (Hartree): -417.854936
Free energy at 298.15 K (Hartree): -417.893025
Heat capacity at 298.15 K (cal/mol K): 26.403
Atomization energy at 0 K (kcal/mol): -1598.393434836
Atomization energy at 298.15 K (kcal/mol): -1609.460811069
Atomization enthalpy at 298.15 K (kcal/mol): -1618.943727077
Atomization free energy at 298.15 K (kcal/mol): -1481.160320929