Molecule SMILES: O=C1NC2(CC2)C2CC12
Rotational constants A, B, C (GHz): 2.98464, 1.51132, 1.16683
Dipole moment mu (Debye): 3.8707
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1073.3101
Zero-point vibrational energy (Hartree): 0.14914
Internal energy at 0 K (Hartree): -401.966882
Internal energy at 298.15 K (Hartree): -401.959328
Enthalpy at 298.15 K (Hartree): -401.958384
Free energy at 298.15 K (Hartree): -401.998842
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1812.610574729
Atomization energy at 298.15 K (kcal/mol): -1823.868713698
Atomization enthalpy at 298.15 K (kcal/mol): -1833.944625711
Atomization free energy at 298.15 K (kcal/mol): -1689.788238159