Molecule SMILES: C1CC23C1N1C2CCC31
Rotational constants A, B, C (GHz): 3.7977, 1.52338, 1.45403
Dipole moment mu (Debye): 1.7865
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 992.2378
Zero-point vibrational energy (Hartree): 0.173542
Internal energy at 0 K (Hartree): -365.88173
Internal energy at 298.15 K (Hartree): -365.875054
Enthalpy at 298.15 K (Hartree): -365.87411
Free energy at 298.15 K (Hartree): -365.912289
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1895.51016121
Atomization energy at 298.15 K (kcal/mol): -1909.096986078
Atomization enthalpy at 298.15 K (kcal/mol): -1920.358890101
Atomization free energy at 298.15 K (kcal/mol): -1758.693746431