Molecule SMILES: CCOc1cnc(o1)N
Rotational constants A, B, C (GHz): 4.74025, 0.88486, 0.77404
Dipole moment mu (Debye): 2.2236
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1471.1522
Zero-point vibrational energy (Hartree): 0.136028
Internal energy at 0 K (Hartree): -455.172531
Internal energy at 298.15 K (Hartree): -455.16361
Enthalpy at 298.15 K (Hartree): -455.162666
Free energy at 298.15 K (Hartree): -455.207274
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1656.3771489631
Atomization energy at 298.15 K (kcal/mol): -1665.8876753671
Atomization enthalpy at 298.15 K (kcal/mol): -1675.3705913751
Atomization free energy at 298.15 K (kcal/mol): -1541.4225202351