Molecule SMILES: CC1CC11C2CC3C2N13
Rotational constants A, B, C (GHz): 3.35188, 1.505, 1.28333
Dipole moment mu (Debye): 1.6238
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1056.9623
Zero-point vibrational energy (Hartree): 0.171632
Internal energy at 0 K (Hartree): -365.929805
Internal energy at 298.15 K (Hartree): -365.922175
Enthalpy at 298.15 K (Hartree): -365.921231
Free energy at 298.15 K (Hartree): -365.961599
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1925.677656385
Atomization energy at 298.15 K (kcal/mol): -1938.6658376671
Atomization enthalpy at 298.15 K (kcal/mol): -1949.92774169
Atomization free energy at 298.15 K (kcal/mol): -1789.6362152211