Molecule SMILES: O=C1CNCC2CCC12
Rotational constants A, B, C (GHz): 2.33523, 1.73091, 1.13166
Dipole moment mu (Debye): 2.7312
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1106.3418
Zero-point vibrational energy (Hartree): 0.1739
Internal energy at 0 K (Hartree): -403.154621
Internal energy at 298.15 K (Hartree): -403.146785
Enthalpy at 298.15 K (Hartree): -403.145841
Free energy at 298.15 K (Hartree): -403.187376
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1930.075866966
Atomization energy at 298.15 K (kcal/mol): -1942.934153885
Atomization enthalpy at 298.15 K (kcal/mol): -1954.196057908
Atomization free energy at 298.15 K (kcal/mol): -1794.381438279