Molecule SMILES: CN1C2CCC1C1NC21
Rotational constants A, B, C (GHz): 2.37464, 2.00789, 1.62336
Dipole moment mu (Debye): 1.7333
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 959.7262
Zero-point vibrational energy (Hartree): 0.186431
Internal energy at 0 K (Hartree): -383.237277
Internal energy at 298.15 K (Hartree): -383.229956
Enthalpy at 298.15 K (Hartree): -383.229011
Free energy at 298.15 K (Hartree): -383.268536
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1969.672312375
Atomization energy at 298.15 K (kcal/mol): -1983.7423191731
Atomization enthalpy at 298.15 K (kcal/mol): -1995.596591692
Atomization free energy at 298.15 K (kcal/mol): -1826.301566091