Molecule SMILES: COC1=NC2(C)CC2N1
Rotational constants A, B, C (GHz): 3.37327, 1.24545, 1.02566
Dipole moment mu (Debye): 1.5201
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1216.6493
Zero-point vibrational energy (Hartree): 0.159287
Internal energy at 0 K (Hartree): -419.210738
Internal energy at 298.15 K (Hartree): -419.201914
Enthalpy at 298.15 K (Hartree): -419.200969
Free energy at 298.15 K (Hartree): -419.243964
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1816.685618175
Atomization energy at 298.15 K (kcal/mol): -1828.0347459491
Atomization enthalpy at 298.15 K (kcal/mol): -1838.703026458
Atomization free energy at 298.15 K (kcal/mol): -1687.6641201941