Molecule SMILES: CNc1c(cncn1)O
Rotational constants A, B, C (GHz): 2.64484, 1.58394, 0.99717
Dipole moment mu (Debye): 3.6133
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1138.0683
Zero-point vibrational energy (Hartree): 0.126061
Internal energy at 0 K (Hartree): -434.125167
Internal energy at 298.15 K (Hartree): -434.116699
Enthalpy at 298.15 K (Hartree): -434.115754
Free energy at 298.15 K (Hartree): -434.158661
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1614.727494106
Atomization energy at 298.15 K (kcal/mol): -1623.633729343
Atomization enthalpy at 298.15 K (kcal/mol): -1632.523021837
Atomization free energy at 298.15 K (kcal/mol): -1505.622504276