Molecule SMILES: O=C1CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.86302, 2.037, 1.46225
Dipole moment mu (Debye): 1.7793
Isotropic polarizability alpha (Bohr^3): 58.3
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 800.5173
Zero-point vibrational energy (Hartree): 0.09538
Internal energy at 0 K (Hartree): -398.618156
Internal energy at 298.15 K (Hartree): -398.61166
Enthalpy at 298.15 K (Hartree): -398.610715
Free energy at 298.15 K (Hartree): -398.649402
Heat capacity at 298.15 K (cal/mol K): 24.135
Atomization energy at 0 K (kcal/mol): -1361.6393092081
Atomization energy at 298.15 K (kcal/mol): -1369.117333961
Atomization enthalpy at 298.15 K (kcal/mol): -1376.228265949
Atomization free energy at 298.15 K (kcal/mol): -1273.9819494891