Molecule SMILES: COC1=NC2CCC2N1
Rotational constants A, B, C (GHz): 4.22233, 1.15435, 1.01314
Dipole moment mu (Debye): 1.4634
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1220.3178
Zero-point vibrational energy (Hartree): 0.161323
Internal energy at 0 K (Hartree): -419.212819
Internal energy at 298.15 K (Hartree): -419.204612
Enthalpy at 298.15 K (Hartree): -419.203668
Free energy at 298.15 K (Hartree): -419.245988
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1817.9914644041
Atomization energy at 298.15 K (kcal/mol): -1829.7277652311
Atomization enthalpy at 298.15 K (kcal/mol): -1840.396673249
Atomization free energy at 298.15 K (kcal/mol): -1688.9341984101