Molecule SMILES: C1C2N1CC21C2CCC12
Rotational constants A, B, C (GHz): 3.80834, 1.31737, 1.2188
Dipole moment mu (Debye): 1.7792
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1097.7941
Zero-point vibrational energy (Hartree): 0.172733
Internal energy at 0 K (Hartree): -365.927966
Internal energy at 298.15 K (Hartree): -365.920636
Enthalpy at 298.15 K (Hartree): -365.919692
Free energy at 298.15 K (Hartree): -365.959619
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1924.523667334
Atomization energy at 298.15 K (kcal/mol): -1937.7001013161
Atomization enthalpy at 298.15 K (kcal/mol): -1948.962005339
Atomization free energy at 298.15 K (kcal/mol): -1788.393747401