Molecule SMILES: C1OC1C12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.52343, 1.27197, 1.24063
Dipole moment mu (Debye): 1.156
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1026.6264
Zero-point vibrational energy (Hartree): 0.124107
Internal energy at 0 K (Hartree): -400.589549
Internal energy at 298.15 K (Hartree): -400.582726
Enthalpy at 298.15 K (Hartree): -400.581782
Free energy at 298.15 K (Hartree): -400.621253
Heat capacity at 298.15 K (cal/mol K): 26.58
Atomization energy at 0 K (kcal/mol): -1576.173341146
Atomization energy at 298.15 K (kcal/mol): -1586.1130837061
Atomization enthalpy at 298.15 K (kcal/mol): -1595.003003709
Atomization free energy at 298.15 K (kcal/mol): -1466.5613240441