Molecule SMILES: CC(O)C1CN1C(N)=O
Rotational constants A, B, C (GHz): 2.59341, 1.36926, 1.13044
Dipole moment mu (Debye): 3.0914
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1153.9706
Zero-point vibrational energy (Hartree): 0.159108
Internal energy at 0 K (Hartree): -456.361709
Internal energy at 298.15 K (Hartree): -456.352413
Enthalpy at 298.15 K (Hartree): -456.351469
Free energy at 298.15 K (Hartree): -456.395531
Heat capacity at 298.15 K (cal/mol K): 35.154
Atomization energy at 0 K (kcal/mol): -1774.7454266511
Atomization energy at 298.15 K (kcal/mol): -1785.7977426681
Atomization enthalpy at 298.15 K (kcal/mol): -1796.4666506861
Atomization free energy at 298.15 K (kcal/mol): -1645.8419003621