Molecule SMILES: CC(C)C1C2C3CC3N12
Rotational constants A, B, C (GHz): 3.03727, 1.23945, 1.13003
Dipole moment mu (Debye): 1.5057
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1218.9451
Zero-point vibrational energy (Hartree): 0.193815
Internal energy at 0 K (Hartree): -367.11532
Internal energy at 298.15 K (Hartree): -367.106473
Enthalpy at 298.15 K (Hartree): -367.105529
Free energy at 298.15 K (Hartree): -367.148619
Heat capacity at 298.15 K (cal/mol K): 34.861
Atomization energy at 0 K (kcal/mol): -2041.7473686061
Atomization energy at 298.15 K (kcal/mol): -2055.7489769231
Atomization enthalpy at 298.15 K (kcal/mol): -2068.196872956
Atomization free energy at 298.15 K (kcal/mol): -1893.2793667151