Molecule SMILES: COC1=NC2CC2N1
Rotational constants A, B, C (GHz): 5.6931, 1.54193, 1.33201
Dipole moment mu (Debye): 1.6073
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 930.7007
Zero-point vibrational energy (Hartree): 0.131969
Internal energy at 0 K (Hartree): -379.914959
Internal energy at 298.15 K (Hartree): -379.907771
Enthalpy at 298.15 K (Hartree): -379.906826
Free energy at 298.15 K (Hartree): -379.946293
Heat capacity at 298.15 K (cal/mol K): 27.11
Atomization energy at 0 K (kcal/mol): -1535.272304526
Atomization energy at 298.15 K (kcal/mol): -1544.9817512831
Atomization enthalpy at 298.15 K (kcal/mol): -1553.871671286
Atomization free energy at 298.15 K (kcal/mol): -1427.561639694