Molecule SMILES: CNc1cncnc1O
Rotational constants A, B, C (GHz): 2.68397, 1.55443, 0.99262
Dipole moment mu (Debye): 3.1609
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1142.3994
Zero-point vibrational energy (Hartree): 0.126822
Internal energy at 0 K (Hartree): -434.127483
Internal energy at 298.15 K (Hartree): -434.119519
Enthalpy at 298.15 K (Hartree): -434.118575
Free energy at 298.15 K (Hartree): -434.16
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1616.18080495
Atomization energy at 298.15 K (kcal/mol): -1625.4033047231
Atomization enthalpy at 298.15 K (kcal/mol): -1634.293224726
Atomization free energy at 298.15 K (kcal/mol): -1506.462738827