Molecule SMILES: Cc1cc(oc1)C(=N)N
Rotational constants A, B, C (GHz): 4.31103, 1.04558, 0.8465
Dipole moment mu (Debye): 2.435
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1339.8458
Zero-point vibrational energy (Hartree): 0.136735
Internal energy at 0 K (Hartree): -418.053982
Internal energy at 298.15 K (Hartree): -418.045313
Enthalpy at 298.15 K (Hartree): -418.044369
Free energy at 298.15 K (Hartree): -418.087492
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1718.6624372851
Atomization energy at 298.15 K (kcal/mol): -1728.3317234661
Atomization enthalpy at 298.15 K (kcal/mol): -1737.814639474
Atomization free energy at 298.15 K (kcal/mol): -1603.190113632