Molecule SMILES: CCC1C2N1CC2(C)C
Rotational constants A, B, C (GHz): 3.20222, 1.09363, 0.98909
Dipole moment mu (Debye): 1.6263
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1365.6576
Zero-point vibrational energy (Hartree): 0.216644
Internal energy at 0 K (Hartree): -368.374776
Internal energy at 298.15 K (Hartree): -368.36495
Enthalpy at 298.15 K (Hartree): -368.364006
Free energy at 298.15 K (Hartree): -368.409003
Heat capacity at 298.15 K (cal/mol K): 37.999
Atomization energy at 0 K (kcal/mol): -2204.215723796
Atomization energy at 298.15 K (kcal/mol): -2219.3801062901
Atomization enthalpy at 298.15 K (kcal/mol): -2233.013994333
Atomization free energy at 298.15 K (kcal/mol): -2042.959088485