Molecule SMILES: CCNC1COC1=O
Rotational constants A, B, C (GHz): 4.05976, 1.26394, 1.03514
Dipole moment mu (Debye): 4.3218
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1144.3342
Zero-point vibrational energy (Hartree): 0.142218
Internal energy at 0 K (Hartree): -401.010031
Internal energy at 298.15 K (Hartree): -401.001786
Enthalpy at 298.15 K (Hartree): -401.000842
Free energy at 298.15 K (Hartree): -401.043469
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1606.8591587551
Atomization energy at 298.15 K (kcal/mol): -1616.793881243
Atomization enthalpy at 298.15 K (kcal/mol): -1626.27742476
Atomization free energy at 298.15 K (kcal/mol): -1493.83537522