Molecule SMILES: CN1CC1CN1CC1
Rotational constants A, B, C (GHz): 4.57166, 1.17175, 1.07644
Dipole moment mu (Debye): 1.8946
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1177.2517
Zero-point vibrational energy (Hartree): 0.176762
Internal energy at 0 K (Hartree): -345.112629
Internal energy at 298.15 K (Hartree): -345.104152
Enthalpy at 298.15 K (Hartree): -345.103208
Free energy at 298.15 K (Hartree): -345.146066
Heat capacity at 298.15 K (cal/mol K): 31.249
Atomization energy at 0 K (kcal/mol): -1795.302621491
Atomization energy at 298.15 K (kcal/mol): -1807.758047632
Atomization enthalpy at 298.15 K (kcal/mol): -1819.020579164
Atomization free energy at 298.15 K (kcal/mol): -1662.425708214