Molecule SMILES: CC1C2N1C1CCC=C21
Rotational constants A, B, C (GHz): 4.00231, 1.20891, 1.11695
Dipole moment mu (Debye): 1.4674
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1181.2745
Zero-point vibrational energy (Hartree): 0.172097
Internal energy at 0 K (Hartree): -365.954073
Internal energy at 298.15 K (Hartree): -365.9463
Enthalpy at 298.15 K (Hartree): -365.945356
Free energy at 298.15 K (Hartree): -365.986027
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1940.906044797
Atomization energy at 298.15 K (kcal/mol): -1953.8044922921
Atomization enthalpy at 298.15 K (kcal/mol): -1965.066396315
Atomization free energy at 298.15 K (kcal/mol): -1804.965005073