Molecule SMILES: C1C2CN1C1=CNC=C21
Rotational constants A, B, C (GHz): 4.12638, 1.60729, 1.38435
Dipole moment mu (Debye): 2.1644
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 937.987
Zero-point vibrational energy (Hartree): 0.140587
Internal energy at 0 K (Hartree): -380.831152
Internal energy at 298.15 K (Hartree): -380.824847
Enthalpy at 298.15 K (Hartree): -380.823903
Free energy at 298.15 K (Hartree): -380.861541
Heat capacity at 298.15 K (cal/mol K): 26.594
Atomization energy at 0 K (kcal/mol): -1715.510459578
Atomization energy at 298.15 K (kcal/mol): -1726.663804544
Atomization enthalpy at 298.15 K (kcal/mol): -1736.146720552
Atomization free energy at 298.15 K (kcal/mol): -1598.335704008