Molecule SMILES: NC(=O)C1NC2CC12O
Rotational constants A, B, C (GHz): 2.55002, 1.50361, 1.15333
Dipole moment mu (Debye): 4.1555
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1078.5322
Zero-point vibrational energy (Hartree): 0.135323
Internal energy at 0 K (Hartree): -455.113987
Internal energy at 298.15 K (Hartree): -455.105114
Enthalpy at 298.15 K (Hartree): -455.10417
Free energy at 298.15 K (Hartree): -455.148378
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -1619.640262067
Atomization energy at 298.15 K (kcal/mol): -1629.180908903
Atomization enthalpy at 298.15 K (kcal/mol): -1638.663824911
Atomization free energy at 298.15 K (kcal/mol): -1504.464750171