Molecule SMILES: C1CN1C1CCC11CN1
Rotational constants A, B, C (GHz): 2.83283, 1.3267, 1.0806
Dipole moment mu (Debye): 2.1893
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1197.2905
Zero-point vibrational energy (Hartree): 0.183699
Internal energy at 0 K (Hartree): -383.194475
Internal energy at 298.15 K (Hartree): -383.186042
Enthalpy at 298.15 K (Hartree): -383.185098
Free energy at 298.15 K (Hartree): -383.227811
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1942.813672157
Atomization energy at 298.15 K (kcal/mol): -1956.1858889471
Atomization enthalpy at 298.15 K (kcal/mol): -1968.040788975
Atomization free energy at 298.15 K (kcal/mol): -1800.746262066