Molecule SMILES: CC1(C)C2N3CC3C12C
Rotational constants A, B, C (GHz): 2.34714, 1.69161, 1.28789
Dipole moment mu (Debye): 1.7069
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1109.5272
Zero-point vibrational energy (Hartree): 0.193171
Internal energy at 0 K (Hartree): -367.122121
Internal energy at 298.15 K (Hartree): -367.113133
Enthalpy at 298.15 K (Hartree): -367.112189
Free energy at 298.15 K (Hartree): -367.154783
Heat capacity at 298.15 K (cal/mol K): 35.993
Atomization energy at 0 K (kcal/mol): -2046.015057315
Atomization energy at 298.15 K (kcal/mol): -2059.9281868631
Atomization enthalpy at 298.15 K (kcal/mol): -2072.376082896
Atomization free energy at 298.15 K (kcal/mol): -1897.1473321911