Molecule SMILES: O=C1NCCC2CCC12
Rotational constants A, B, C (GHz): 2.34131, 1.78646, 1.11874
Dipole moment mu (Debye): 3.7951
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1107.158
Zero-point vibrational energy (Hartree): 0.174562
Internal energy at 0 K (Hartree): -403.189115
Internal energy at 298.15 K (Hartree): -403.181312
Enthalpy at 298.15 K (Hartree): -403.180368
Free energy at 298.15 K (Hartree): -403.221677
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1951.721162412
Atomization energy at 298.15 K (kcal/mol): -1964.6001571281
Atomization enthalpy at 298.15 K (kcal/mol): -1975.862061151
Atomization free energy at 298.15 K (kcal/mol): -1815.905624488