Molecule SMILES: CCC1(NC1C)C1CN1
Rotational constants A, B, C (GHz): 2.34461, 1.24878, 1.00747
Dipole moment mu (Debye): 1.594
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1323.7388
Zero-point vibrational energy (Hartree): 0.20602
Internal energy at 0 K (Hartree): -384.420266
Internal energy at 298.15 K (Hartree): -384.410369
Enthalpy at 298.15 K (Hartree): -384.409425
Free energy at 298.15 K (Hartree): -384.454954
Heat capacity at 298.15 K (cal/mol K): 37.4
Atomization energy at 0 K (kcal/mol): -2084.1569368621
Atomization energy at 298.15 K (kcal/mol): -2098.3875859641
Atomization enthalpy at 298.15 K (kcal/mol): -2111.428478002
Atomization free energy at 298.15 K (kcal/mol): -1929.566957167