Molecule SMILES: CNC(=O)C1NC1CO
Rotational constants A, B, C (GHz): 3.85982, 0.82978, 0.76121
Dipole moment mu (Debye): 5.0504
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1539.0951
Zero-point vibrational energy (Hartree): 0.158854
Internal energy at 0 K (Hartree): -456.338098
Internal energy at 298.15 K (Hartree): -456.327969
Enthalpy at 298.15 K (Hartree): -456.327025
Free energy at 298.15 K (Hartree): -456.374487
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -1759.929311652
Atomization energy at 298.15 K (kcal/mol): -1770.458912672
Atomization enthalpy at 298.15 K (kcal/mol): -1781.12782069
Atomization free energy at 298.15 K (kcal/mol): -1632.636600966