Molecule SMILES: C(CO)n1nc(nn1)N
Rotational constants A, B, C (GHz): 5.00039, 0.84063, 0.75809
Dipole moment mu (Debye): 2.6426
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1454.5575
Zero-point vibrational energy (Hartree): 0.125536
Internal energy at 0 K (Hartree): -467.365337
Internal energy at 298.15 K (Hartree): -467.356521
Enthalpy at 298.15 K (Hartree): -467.355577
Free energy at 298.15 K (Hartree): -467.399935
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -1467.885368034
Atomization energy at 298.15 K (kcal/mol): -1476.571975121
Atomization enthalpy at 298.15 K (kcal/mol): -1485.461895124
Atomization free energy at 298.15 K (kcal/mol): -1358.856934302