Molecule SMILES: CC12CC1CCN1CC21
Rotational constants A, B, C (GHz): 2.462, 1.68159, 1.371
Dipole moment mu (Debye): 1.3174
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1069.4609
Zero-point vibrational energy (Hartree): 0.196638
Internal energy at 0 K (Hartree): -367.18368
Internal energy at 298.15 K (Hartree): -367.175765
Enthalpy at 298.15 K (Hartree): -367.174821
Free energy at 298.15 K (Hartree): -367.215382
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -2084.643883846
Atomization energy at 298.15 K (kcal/mol): -2099.2303305511
Atomization enthalpy at 298.15 K (kcal/mol): -2111.678226584
Atomization free energy at 298.15 K (kcal/mol): -1935.1737500821