Molecule SMILES: C1C2CC3C4C2N4CC13
Rotational constants A, B, C (GHz): 2.7599, 2.27169, 1.96923
Dipole moment mu (Debye): 1.5796
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 834.4095
Zero-point vibrational energy (Hartree): 0.17749
Internal energy at 0 K (Hartree): -366.007483
Internal energy at 298.15 K (Hartree): -366.0019
Enthalpy at 298.15 K (Hartree): -366.000956
Free energy at 298.15 K (Hartree): -366.036963
Heat capacity at 298.15 K (cal/mol K): 25.736
Atomization energy at 0 K (kcal/mol): -1974.421300487
Atomization energy at 298.15 K (kcal/mol): -1988.6939926921
Atomization enthalpy at 298.15 K (kcal/mol): -1999.955896715
Atomization free energy at 298.15 K (kcal/mol): -1836.9278034971