Molecule SMILES: OC1C=CN2CCN=C12
Rotational constants A, B, C (GHz): 3.01877, 1.68165, 1.15626
Dipole moment mu (Debye): 2.8853
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1036.5416
Zero-point vibrational energy (Hartree): 0.138293
Internal energy at 0 K (Hartree): -418.016638
Internal energy at 298.15 K (Hartree): -418.008999
Enthalpy at 298.15 K (Hartree): -418.008055
Free energy at 298.15 K (Hartree): -418.048917
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1695.228741189
Atomization energy at 298.15 K (kcal/mol): -1705.54436164
Atomization enthalpy at 298.15 K (kcal/mol): -1715.027277648
Atomization free energy at 298.15 K (kcal/mol): -1578.983953957