Molecule SMILES: CC1C(C2CC2)N1C
Rotational constants A, B, C (GHz): 3.27903, 1.45892, 1.22017
Dipole moment mu (Debye): 1.3775
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1100.2755
Zero-point vibrational energy (Hartree): 0.187802
Internal energy at 0 K (Hartree): -329.080534
Internal energy at 298.15 K (Hartree): -329.071477
Enthalpy at 298.15 K (Hartree): -329.070533
Free energy at 298.15 K (Hartree): -329.114382
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1923.76689148
Atomization energy at 298.15 K (kcal/mol): -1936.7475426541
Atomization enthalpy at 298.15 K (kcal/mol): -1948.603070191
Atomization free energy at 298.15 K (kcal/mol): -1784.770510435