Molecule SMILES: CCC1(CC)CN2CC12
Rotational constants A, B, C (GHz): 2.21391, 1.42882, 1.05824
Dipole moment mu (Debye): 1.6956
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1275.9954
Zero-point vibrational energy (Hartree): 0.21729
Internal energy at 0 K (Hartree): -368.372903
Internal energy at 298.15 K (Hartree): -368.363267
Enthalpy at 298.15 K (Hartree): -368.362323
Free energy at 298.15 K (Hartree): -368.407086
Heat capacity at 298.15 K (cal/mol K): 37.21
Atomization energy at 0 K (kcal/mol): -2203.0403994391
Atomization energy at 298.15 K (kcal/mol): -2218.3240086431
Atomization enthalpy at 298.15 K (kcal/mol): -2231.957896686
Atomization free energy at 298.15 K (kcal/mol): -2041.7561537321