Molecule SMILES: CCOC1=NC2CC2N1
Rotational constants A, B, C (GHz): 5.44919, 0.91212, 0.83568
Dipole moment mu (Debye): 1.6456
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1427.2937
Zero-point vibrational energy (Hartree): 0.160125
Internal energy at 0 K (Hartree): -419.208891
Internal energy at 298.15 K (Hartree): -419.200371
Enthalpy at 298.15 K (Hartree): -419.199427
Free energy at 298.15 K (Hartree): -419.242476
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1815.526609052
Atomization energy at 298.15 K (kcal/mol): -1827.066499562
Atomization enthalpy at 298.15 K (kcal/mol): -1837.73540758
Atomization free energy at 298.15 K (kcal/mol): -1686.7303868021