Molecule SMILES: CC1(O)C(=N)NCC1=O
Rotational constants A, B, C (GHz): 2.24089, 1.769, 1.27851
Dipole moment mu (Debye): 4.6516
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1024.6507
Zero-point vibrational energy (Hartree): 0.135093
Internal energy at 0 K (Hartree): -455.175343
Internal energy at 298.15 K (Hartree): -455.166454
Enthalpy at 298.15 K (Hartree): -455.16551
Free energy at 298.15 K (Hartree): -455.208836
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1658.141704271
Atomization energy at 298.15 K (kcal/mol): -1667.672310963
Atomization enthalpy at 298.15 K (kcal/mol): -1677.155226971
Atomization free energy at 298.15 K (kcal/mol): -1542.4026892931