Molecule SMILES: C1NC1C1=NC=CC=N1
Rotational constants A, B, C (GHz): 4.55056, 1.18723, 1.00912
Dipole moment mu (Debye): 1.3888
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1159.0198
Zero-point vibrational energy (Hartree): 0.127756
Internal energy at 0 K (Hartree): -396.953159
Internal energy at 298.15 K (Hartree): -396.946074
Enthalpy at 298.15 K (Hartree): -396.94513
Free energy at 298.15 K (Hartree): -396.985244
Heat capacity at 298.15 K (cal/mol K): 26.766
Atomization energy at 0 K (kcal/mol): -1643.466778797
Atomization energy at 298.15 K (kcal/mol): -1653.24148649
Atomization enthalpy at 298.15 K (kcal/mol): -1662.131406493
Atomization free energy at 298.15 K (kcal/mol): -1533.733652458