Molecule SMILES: C1CC1CCCN2CC2
Rotational constants A, B, C (GHz): 6.3629, 0.52948, 0.52382
Dipole moment mu (Debye): 1.0564
Isotropic polarizability alpha (Bohr^3): 91.21
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 2195.2833
Zero-point vibrational energy (Hartree): 0.21731
Internal energy at 0 K (Hartree): -368.368794
Internal energy at 298.15 K (Hartree): -368.358902
Enthalpy at 298.15 K (Hartree): -368.357957
Free energy at 298.15 K (Hartree): -368.404921
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -2200.461964958
Atomization energy at 298.15 K (kcal/mol): -2215.5849318581
Atomization enthalpy at 298.15 K (kcal/mol): -2229.218192392
Atomization free energy at 298.15 K (kcal/mol): -2040.3975967471