Molecule SMILES: CCC1(C)CN2C(C)C12
Rotational constants A, B, C (GHz): 2.42675, 1.35375, 1.07668
Dipole moment mu (Debye): 1.6937
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1273.8988
Zero-point vibrational energy (Hartree): 0.216694
Internal energy at 0 K (Hartree): -368.372826
Internal energy at 298.15 K (Hartree): -368.362988
Enthalpy at 298.15 K (Hartree): -368.362044
Free energy at 298.15 K (Hartree): -368.407084
Heat capacity at 298.15 K (cal/mol K): 38.028
Atomization energy at 0 K (kcal/mol): -2202.992081246
Atomization energy at 298.15 K (kcal/mol): -2218.148933632
Atomization enthalpy at 298.15 K (kcal/mol): -2231.782821675
Atomization free energy at 298.15 K (kcal/mol): -2041.7548987141