Molecule SMILES: CC12CC3C4CC1C2N34
Rotational constants A, B, C (GHz): 3.14438, 1.8172, 1.57767
Dipole moment mu (Debye): 1.7086
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 938.8274
Zero-point vibrational energy (Hartree): 0.174329
Internal energy at 0 K (Hartree): -366.009251
Internal energy at 298.15 K (Hartree): -366.002426
Enthalpy at 298.15 K (Hartree): -366.001482
Free energy at 298.15 K (Hartree): -366.039915
Heat capacity at 298.15 K (cal/mol K): 28.97
Atomization energy at 0 K (kcal/mol): -1975.5307363991
Atomization energy at 298.15 K (kcal/mol): -1989.0240624261
Atomization enthalpy at 298.15 K (kcal/mol): -2000.285966449
Atomization free energy at 298.15 K (kcal/mol): -1838.7802100651