Molecule SMILES: C1CC23C=CC4C2N4C13
Rotational constants A, B, C (GHz): 3.46015, 1.94919, 1.55318
Dipole moment mu (Debye): 1.5483
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 884.501
Zero-point vibrational energy (Hartree): 0.150134
Internal energy at 0 K (Hartree): -364.742671
Internal energy at 298.15 K (Hartree): -364.736392
Enthalpy at 298.15 K (Hartree): -364.735448
Free energy at 298.15 K (Hartree): -364.772778
Heat capacity at 298.15 K (cal/mol K): 27.261
Atomization energy at 0 K (kcal/mol): -1808.592007093
Atomization energy at 298.15 K (kcal/mol): -1820.6508475461
Atomization enthalpy at 298.15 K (kcal/mol): -1830.726759559
Atomization free energy at 298.15 K (kcal/mol): -1684.8629200181