Molecule SMILES: COC1=NNN=CC1=N
Rotational constants A, B, C (GHz): 2.7216, 1.62177, 1.02277
Dipole moment mu (Debye): 2.7194
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1100.5271
Zero-point vibrational energy (Hartree): 0.114305
Internal energy at 0 K (Hartree): -450.098658
Internal energy at 298.15 K (Hartree): -450.090738
Enthalpy at 298.15 K (Hartree): -450.089794
Free energy at 298.15 K (Hartree): -450.131308
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1449.488686681
Atomization energy at 298.15 K (kcal/mol): -1457.849616597
Atomization enthalpy at 298.15 K (kcal/mol): -1466.146540595
Atomization free energy at 298.15 K (kcal/mol): -1346.2314532221