Molecule SMILES: CC1CN1C1C2CCC12
Rotational constants A, B, C (GHz): 3.42677, 1.11931, 1.03565
Dipole moment mu (Debye): 1.1928
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1285.1916
Zero-point vibrational energy (Hartree): 0.194643
Internal energy at 0 K (Hartree): -367.149864
Internal energy at 298.15 K (Hartree): -367.141196
Enthalpy at 298.15 K (Hartree): -367.140251
Free energy at 298.15 K (Hartree): -367.183567
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -2063.424039502
Atomization energy at 298.15 K (kcal/mol): -2077.53797193
Atomization enthalpy at 298.15 K (kcal/mol): -2089.985240454
Atomization free energy at 298.15 K (kcal/mol): -1915.209551247