Molecule SMILES: O=C1NCCC2CC12
Rotational constants A, B, C (GHz): 3.07701, 2.31078, 1.47079
Dipole moment mu (Debye): 3.8305
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 857.1063
Zero-point vibrational energy (Hartree): 0.145651
Internal energy at 0 K (Hartree): -363.896429
Internal energy at 298.15 K (Hartree): -363.889637
Enthalpy at 298.15 K (Hartree): -363.888693
Free energy at 298.15 K (Hartree): -363.927451
Heat capacity at 298.15 K (cal/mol K): 26.541
Atomization energy at 0 K (kcal/mol): -1672.2487341
Atomization energy at 298.15 K (kcal/mol): -1683.095854674
Atomization enthalpy at 298.15 K (kcal/mol): -1692.579398191
Atomization free energy at 298.15 K (kcal/mol): -1557.964912493