Molecule SMILES: CC1OCCNC1=O
Rotational constants A, B, C (GHz): 2.94297, 2.20251, 1.36168
Dipole moment mu (Debye): 3.3869
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 905.95
Zero-point vibrational energy (Hartree): 0.143728
Internal energy at 0 K (Hartree): -401.039882
Internal energy at 298.15 K (Hartree): -401.032285
Enthalpy at 298.15 K (Hartree): -401.031341
Free energy at 298.15 K (Hartree): -401.071859
Heat capacity at 298.15 K (cal/mol K): 28.382
Atomization energy at 0 K (kcal/mol): -1625.590929914
Atomization energy at 298.15 K (kcal/mol): -1635.932278234
Atomization enthalpy at 298.15 K (kcal/mol): -1645.415821751
Atomization free energy at 298.15 K (kcal/mol): -1511.65035573