Molecule SMILES: CC1CC1N1CC1
Rotational constants A, B, C (GHz): 5.18518, 1.86624, 1.57487
Dipole moment mu (Debye): 1.0499
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 846.0297
Zero-point vibrational energy (Hartree): 0.159881
Internal energy at 0 K (Hartree): -289.795079
Internal energy at 298.15 K (Hartree): -289.787705
Enthalpy at 298.15 K (Hartree): -289.786761
Free energy at 298.15 K (Hartree): -289.826508
Heat capacity at 298.15 K (cal/mol K): 27.571
Atomization energy at 0 K (kcal/mol): -1648.831980747
Atomization energy at 298.15 K (kcal/mol): -1660.2024438271
Atomization enthalpy at 298.15 K (kcal/mol): -1670.279610858
Atomization free energy at 298.15 K (kcal/mol): -1530.815735608