Molecule SMILES: CCC1C2N3CC2(C)C13
Rotational constants A, B, C (GHz): 3.45712, 1.13666, 1.00789
Dipole moment mu (Debye): 1.7989
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1308.4988
Zero-point vibrational energy (Hartree): 0.193762
Internal energy at 0 K (Hartree): -367.125761
Internal energy at 298.15 K (Hartree): -367.116996
Enthalpy at 298.15 K (Hartree): -367.116052
Free energy at 298.15 K (Hartree): -367.159043
Heat capacity at 298.15 K (cal/mol K): 34.093
Atomization energy at 0 K (kcal/mol): -2048.299190075
Atomization energy at 298.15 K (kcal/mol): -2062.35225413
Atomization enthalpy at 298.15 K (kcal/mol): -2074.800150163
Atomization free energy at 298.15 K (kcal/mol): -1899.820520531