Molecule SMILES: CNC(=O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.18961, 1.4475, 0.9705
Dipole moment mu (Debye): 1.7552
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1244.3439
Zero-point vibrational energy (Hartree): 0.15963
Internal energy at 0 K (Hartree): -456.349477
Internal energy at 298.15 K (Hartree): -456.33973
Enthalpy at 298.15 K (Hartree): -456.338786
Free energy at 298.15 K (Hartree): -456.384839
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1767.069736563
Atomization energy at 298.15 K (kcal/mol): -1777.839046021
Atomization enthalpy at 298.15 K (kcal/mol): -1788.507954039
Atomization free energy at 298.15 K (kcal/mol): -1639.132574134