Molecule SMILES: C1CC23C4C=CC2C4N13
Rotational constants A, B, C (GHz): 4.0594, 1.6001, 1.5302
Dipole moment mu (Debye): 1.2182
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 923.9596
Zero-point vibrational energy (Hartree): 0.149024
Internal energy at 0 K (Hartree): -364.673188
Internal energy at 298.15 K (Hartree): -364.666921
Enthalpy at 298.15 K (Hartree): -364.665977
Free energy at 298.15 K (Hartree): -364.703261
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1764.990799246
Atomization energy at 298.15 K (kcal/mol): -1777.0571698071
Atomization enthalpy at 298.15 K (kcal/mol): -1787.13308182
Atomization free energy at 298.15 K (kcal/mol): -1641.2403768651