Molecule SMILES: O=C1NCC2CCC12
Rotational constants A, B, C (GHz): 3.22085, 2.30509, 1.57176
Dipole moment mu (Debye): 3.754
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 829.5588
Zero-point vibrational energy (Hartree): 0.145415
Internal energy at 0 K (Hartree): -363.900792
Internal energy at 298.15 K (Hartree): -363.894086
Enthalpy at 298.15 K (Hartree): -363.893142
Free energy at 298.15 K (Hartree): -363.931796
Heat capacity at 298.15 K (cal/mol K): 25.983
Atomization energy at 0 K (kcal/mol): -1674.986555867
Atomization energy at 298.15 K (kcal/mol): -1685.887642215
Atomization enthalpy at 298.15 K (kcal/mol): -1695.371185732
Atomization free energy at 298.15 K (kcal/mol): -1560.691439098