Molecule SMILES: CCN1C(C)C1C
Rotational constants A, B, C (GHz): 3.55854, 2.01839, 1.62959
Dipole moment mu (Debye): 1.2798
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 885.2265
Zero-point vibrational energy (Hartree): 0.181804
Internal energy at 0 K (Hartree): -291.017996
Internal energy at 298.15 K (Hartree): -291.00923
Enthalpy at 298.15 K (Hartree): -291.008286
Free energy at 298.15 K (Hartree): -291.050839
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1788.371784586
Atomization energy at 298.15 K (kcal/mol): -1800.645860626
Atomization enthalpy at 298.15 K (kcal/mol): -1811.909019667
Atomization free energy at 298.15 K (kcal/mol): -1657.871875401