Molecule SMILES: CC1(CCO)CNC1=O
Rotational constants A, B, C (GHz): 2.50466, 1.06715, 0.9705
Dipole moment mu (Debye): 3.756
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1325.6835
Zero-point vibrational energy (Hartree): 0.16986
Internal energy at 0 K (Hartree): -440.305176
Internal energy at 298.15 K (Hartree): -440.295179
Enthalpy at 298.15 K (Hartree): -440.294235
Free energy at 298.15 K (Hartree): -440.340323
Heat capacity at 298.15 K (cal/mol K): 36.031
Atomization energy at 0 K (kcal/mol): -1887.8746316981
Atomization energy at 298.15 K (kcal/mol): -1899.376244159
Atomization enthalpy at 298.15 K (kcal/mol): -1910.6381481821
Atomization free energy at 298.15 K (kcal/mol): -1753.425180867