Molecule SMILES: C1C2C3OC2C2C3N12
Rotational constants A, B, C (GHz): 4.16988, 2.81129, 2.49919
Dipole moment mu (Debye): 1.1729
Isotropic polarizability alpha (Bohr^3): 61.25
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 621.9286
Zero-point vibrational energy (Hartree): 0.122851
Internal energy at 0 K (Hartree): -362.611505
Internal energy at 298.15 K (Hartree): -362.606749
Enthalpy at 298.15 K (Hartree): -362.605805
Free energy at 298.15 K (Hartree): -362.640055
Heat capacity at 298.15 K (cal/mol K): 20.8
Atomization energy at 0 K (kcal/mol): -1493.7989796981
Atomization energy at 298.15 K (kcal/mol): -1504.146603108
Atomization enthalpy at 298.15 K (kcal/mol): -1512.444154615
Atomization free energy at 298.15 K (kcal/mol): -1391.334917615