Molecule SMILES: COC1(C)C2CN2C1=N
Rotational constants A, B, C (GHz): 2.34524, 1.55054, 1.40345
Dipole moment mu (Debye): 1.3517
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1059.0184
Zero-point vibrational energy (Hartree): 0.158002
Internal energy at 0 K (Hartree): -419.155094
Internal energy at 298.15 K (Hartree): -419.146073
Enthalpy at 298.15 K (Hartree): -419.145129
Free energy at 298.15 K (Hartree): -419.188482
Heat capacity at 298.15 K (cal/mol K): 33.741
Atomization energy at 0 K (kcal/mol): -1781.7685073791
Atomization energy at 298.15 K (kcal/mol): -1792.9940158801
Atomization enthalpy at 298.15 K (kcal/mol): -1803.662923898
Atomization free energy at 298.15 K (kcal/mol): -1652.8486658561