Molecule SMILES: NC1=CC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.97787, 1.87486, 1.27539
Dipole moment mu (Debye): 4.7307
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 893.9794
Zero-point vibrational energy (Hartree): 0.109212
Internal energy at 0 K (Hartree): -378.758425
Internal energy at 298.15 K (Hartree): -378.751636
Enthalpy at 298.15 K (Hartree): -378.750692
Free energy at 298.15 K (Hartree): -378.789126
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1437.388430634
Atomization energy at 298.15 K (kcal/mol): -1445.571147994
Atomization enthalpy at 298.15 K (kcal/mol): -1453.275703496
Atomization free energy at 298.15 K (kcal/mol): -1342.651514377