Molecule SMILES: COC1=NC=COC1=N
Rotational constants A, B, C (GHz): 2.78603, 1.61162, 1.0276
Dipole moment mu (Debye): 2.1371
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1100.1517
Zero-point vibrational energy (Hartree): 0.113362
Internal energy at 0 K (Hartree): -453.963265
Internal energy at 298.15 K (Hartree): -453.955447
Enthalpy at 298.15 K (Hartree): -453.954503
Free energy at 298.15 K (Hartree): -453.995897
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1525.403470483
Atomization energy at 298.15 K (kcal/mol): -1533.829033826
Atomization enthalpy at 298.15 K (kcal/mol): -1542.125957824
Atomization free energy at 298.15 K (kcal/mol): -1422.4951320281