Molecule SMILES: CCC1(C)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.39889, 1.29903, 1.12675
Dipole moment mu (Debye): 1.6357
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1190.6763
Zero-point vibrational energy (Hartree): 0.193931
Internal energy at 0 K (Hartree): -367.118627
Internal energy at 298.15 K (Hartree): -367.110072
Enthalpy at 298.15 K (Hartree): -367.109127
Free energy at 298.15 K (Hartree): -367.151524
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -2043.8225408691
Atomization energy at 298.15 K (kcal/mol): -2058.0073818141
Atomization enthalpy at 298.15 K (kcal/mol): -2070.454650338
Atomization free energy at 298.15 K (kcal/mol): -1895.1022803601