Molecule SMILES: CC1=CCc2n1nnc2
Rotational constants A, B, C (GHz): 3.0696, 1.80075, 1.15106
Dipole moment mu (Debye): 4.8875
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1017.3041
Zero-point vibrational energy (Hartree): 0.126641
Internal energy at 0 K (Hartree): -396.945726
Internal energy at 298.15 K (Hartree): -396.938626
Enthalpy at 298.15 K (Hartree): -396.937682
Free energy at 298.15 K (Hartree): -396.977191
Heat capacity at 298.15 K (cal/mol K): 27.256
Atomization energy at 0 K (kcal/mol): -1638.8025044
Atomization energy at 298.15 K (kcal/mol): -1648.5677994581
Atomization enthalpy at 298.15 K (kcal/mol): -1657.457719461
Atomization free energy at 298.15 K (kcal/mol): -1528.6803224811