Molecule SMILES: CC1(C2(N1)CN(C2)C)C
Rotational constants A, B, C (GHz): 3.29449, 1.03276, 0.95389
Dipole moment mu (Debye): 1.9799
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1389.739
Zero-point vibrational energy (Hartree): 0.204073
Internal energy at 0 K (Hartree): -384.427014
Internal energy at 298.15 K (Hartree): -384.417021
Enthalpy at 298.15 K (Hartree): -384.416076
Free energy at 298.15 K (Hartree): -384.461428
Heat capacity at 298.15 K (cal/mol K): 37.775
Atomization energy at 0 K (kcal/mol): -2088.391367594
Atomization energy at 298.15 K (kcal/mol): -2102.561775832
Atomization enthalpy at 298.15 K (kcal/mol): -2115.602040361
Atomization free energy at 298.15 K (kcal/mol): -1933.629450433