Molecule SMILES: CCC1C(C)N1C
Rotational constants A, B, C (GHz): 3.63724, 1.94478, 1.59551
Dipole moment mu (Debye): 1.3477
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 895.9641
Zero-point vibrational energy (Hartree): 0.18193
Internal energy at 0 K (Hartree): -291.01497
Internal energy at 298.15 K (Hartree): -291.006175
Enthalpy at 298.15 K (Hartree): -291.005231
Free energy at 298.15 K (Hartree): -291.047962
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1786.472942352
Atomization energy at 298.15 K (kcal/mol): -1798.728820631
Atomization enthalpy at 298.15 K (kcal/mol): -1809.991979672
Atomization free energy at 298.15 K (kcal/mol): -1656.066532008