Molecule SMILES: CC1(C)C2N3CC2(C)C13
Rotational constants A, B, C (GHz): 2.7279, 1.6508, 1.19791
Dipole moment mu (Debye): 1.828
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1124.9033
Zero-point vibrational energy (Hartree): 0.192697
Internal energy at 0 K (Hartree): -367.125978
Internal energy at 298.15 K (Hartree): -367.116999
Enthalpy at 298.15 K (Hartree): -367.116055
Free energy at 298.15 K (Hartree): -367.158892
Heat capacity at 298.15 K (cal/mol K): 35.42
Atomization energy at 0 K (kcal/mol): -2048.435359528
Atomization energy at 298.15 K (kcal/mol): -2062.3541366571
Atomization enthalpy at 298.15 K (kcal/mol): -2074.80203269
Atomization free energy at 298.15 K (kcal/mol): -1899.725766672