Molecule SMILES: NC(=O)C1NC1C1CO1
Rotational constants A, B, C (GHz): 3.41992, 1.03458, 0.85222
Dipole moment mu (Debye): 3.6849
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1311.1931
Zero-point vibrational energy (Hartree): 0.135443
Internal energy at 0 K (Hartree): -455.113292
Internal energy at 298.15 K (Hartree): -455.1043
Enthalpy at 298.15 K (Hartree): -455.103356
Free energy at 298.15 K (Hartree): -455.148696
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1619.204143312
Atomization energy at 298.15 K (kcal/mol): -1628.670116577
Atomization enthalpy at 298.15 K (kcal/mol): -1638.153032585
Atomization free energy at 298.15 K (kcal/mol): -1504.664298033