Molecule SMILES: ON=C1CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.23659, 1.30222, 0.99008
Dipole moment mu (Debye): 3.274
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1130.1715
Zero-point vibrational energy (Hartree): 0.112234
Internal energy at 0 K (Hartree): -453.906991
Internal energy at 298.15 K (Hartree): -453.899328
Enthalpy at 298.15 K (Hartree): -453.898384
Free energy at 298.15 K (Hartree): -453.939511
Heat capacity at 298.15 K (cal/mol K): 29.003
Atomization energy at 0 K (kcal/mol): -1490.0910290171
Atomization energy at 298.15 K (kcal/mol): -1498.6138562551
Atomization enthalpy at 298.15 K (kcal/mol): -1506.910780253
Atomization free energy at 298.15 K (kcal/mol): -1387.112409554