Molecule SMILES: C1COc2n1nc(n2)N
Rotational constants A, B, C (GHz): 4.93629, 1.32123, 1.06119
Dipole moment mu (Debye): 2.8796
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1072.2549
Zero-point vibrational energy (Hartree): 0.116795
Internal energy at 0 K (Hartree): -450.147131
Internal energy at 298.15 K (Hartree): -450.140025
Enthalpy at 298.15 K (Hartree): -450.139081
Free energy at 298.15 K (Hartree): -450.178745
Heat capacity at 298.15 K (cal/mol K): 26.833
Atomization energy at 0 K (kcal/mol): -1479.905930438
Atomization energy at 298.15 K (kcal/mol): -1488.77765268
Atomization enthalpy at 298.15 K (kcal/mol): -1497.074576678
Atomization free energy at 298.15 K (kcal/mol): -1375.998597655