Molecule SMILES: O=C1NC23CCC2CC13
Rotational constants A, B, C (GHz): 3.76702, 1.42017, 1.1862
Dipole moment mu (Debye): 3.7788
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1049.572
Zero-point vibrational energy (Hartree): 0.14955
Internal energy at 0 K (Hartree): -401.940933
Internal energy at 298.15 K (Hartree): -401.933765
Enthalpy at 298.15 K (Hartree): -401.93282
Free energy at 298.15 K (Hartree): -401.972437
Heat capacity at 298.15 K (cal/mol K): 28.942
Atomization energy at 0 K (kcal/mol): -1796.327343688
Atomization energy at 298.15 K (kcal/mol): -1807.827701131
Atomization enthalpy at 298.15 K (kcal/mol): -1817.902985635
Atomization free energy at 298.15 K (kcal/mol): -1673.2188630141