Molecule SMILES: CC(C=O)C1NC1CO
Rotational constants A, B, C (GHz): 2.38817, 1.01955, 0.79896
Dipole moment mu (Debye): 3.8765
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1464.0869
Zero-point vibrational energy (Hartree): 0.168746
Internal energy at 0 K (Hartree): -440.260339
Internal energy at 298.15 K (Hartree): -440.249999
Enthalpy at 298.15 K (Hartree): -440.249055
Free energy at 298.15 K (Hartree): -440.298116
Heat capacity at 298.15 K (cal/mol K): 36.028
Atomization energy at 0 K (kcal/mol): -1859.739010665
Atomization energy at 298.15 K (kcal/mol): -1871.025387539
Atomization enthalpy at 298.15 K (kcal/mol): -1882.287291562
Atomization free energy at 298.15 K (kcal/mol): -1726.939908504