Molecule SMILES: CNC(=O)N1CC1CO
Rotational constants A, B, C (GHz): 2.8574, 1.15918, 0.89845
Dipole moment mu (Debye): 4.9979
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1322.331
Zero-point vibrational energy (Hartree): 0.159298
Internal energy at 0 K (Hartree): -456.352451
Internal energy at 298.15 K (Hartree): -456.342883
Enthalpy at 298.15 K (Hartree): -456.341939
Free energy at 298.15 K (Hartree): -456.387411
Heat capacity at 298.15 K (cal/mol K): 34.253
Atomization energy at 0 K (kcal/mol): -1768.935948329
Atomization energy at 298.15 K (kcal/mol): -1779.817581898
Atomization enthalpy at 298.15 K (kcal/mol): -1790.486489916
Atomization free energy at 298.15 K (kcal/mol): -1640.746527282