Molecule SMILES: CC1=NC2CNC2CO1
Rotational constants A, B, C (GHz): 3.62477, 1.33564, 1.07193
Dipole moment mu (Debye): 1.2717
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1148.3981
Zero-point vibrational energy (Hartree): 0.161629
Internal energy at 0 K (Hartree): -419.200247
Internal energy at 298.15 K (Hartree): -419.192245
Enthalpy at 298.15 K (Hartree): -419.191301
Free energy at 298.15 K (Hartree): -419.232976
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1810.102421256
Atomization energy at 298.15 K (kcal/mol): -1821.9673614281
Atomization enthalpy at 298.15 K (kcal/mol): -1832.636269446
Atomization free energy at 298.15 K (kcal/mol): -1680.769051302