Molecule SMILES: CC1(C)C2C3NC3(C)C12
Rotational constants A, B, C (GHz): 2.97515, 1.36475, 1.1818
Dipole moment mu (Debye): 1.6759
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1169.5324
Zero-point vibrational energy (Hartree): 0.193666
Internal energy at 0 K (Hartree): -367.166579
Internal energy at 298.15 K (Hartree): -367.157582
Enthalpy at 298.15 K (Hartree): -367.156638
Free energy at 298.15 K (Hartree): -367.199347
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -2073.9128524371
Atomization energy at 298.15 K (kcal/mol): -2087.8203344041
Atomization enthalpy at 298.15 K (kcal/mol): -2100.268230437
Atomization free energy at 298.15 K (kcal/mol): -1925.1116432671