Molecule SMILES: c1nnn(n1)C2COC2
Rotational constants A, B, C (GHz): 5.14636, 1.07532, 1.02239
Dipole moment mu (Debye): 2.4577
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1144.8276
Zero-point vibrational energy (Hartree): 0.11504
Internal energy at 0 K (Hartree): -450.07885
Internal energy at 298.15 K (Hartree): -450.071711
Enthalpy at 298.15 K (Hartree): -450.070767
Free energy at 298.15 K (Hartree): -450.111946
Heat capacity at 298.15 K (cal/mol K): 25.156
Atomization energy at 0 K (kcal/mol): -1437.058988409
Atomization energy at 298.15 K (kcal/mol): -1445.910002854
Atomization enthalpy at 298.15 K (kcal/mol): -1454.206926852
Atomization free energy at 298.15 K (kcal/mol): -1334.0816239641