Molecule SMILES: COC1CNC1=NC
Rotational constants A, B, C (GHz): 2.98278, 1.67465, 1.13748
Dipole moment mu (Debye): 1.7559
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1073.5854
Zero-point vibrational energy (Hartree): 0.152728
Internal energy at 0 K (Hartree): -381.09313
Internal energy at 298.15 K (Hartree): -381.084035
Enthalpy at 298.15 K (Hartree): -381.083091
Free energy at 298.15 K (Hartree): -381.127835
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1646.733590651
Atomization energy at 298.15 K (kcal/mol): -1657.023483233
Atomization enthalpy at 298.15 K (kcal/mol): -1667.100022755
Atomization free energy at 298.15 K (kcal/mol): -1527.7672968861