Molecule SMILES: CC(O)C1(CN1)C(N)=O
Rotational constants A, B, C (GHz): 2.3458, 1.46927, 1.0978
Dipole moment mu (Debye): 2.0896
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1152.0196
Zero-point vibrational energy (Hartree): 0.158719
Internal energy at 0 K (Hartree): -456.356944
Internal energy at 298.15 K (Hartree): -456.347258
Enthalpy at 298.15 K (Hartree): -456.346314
Free energy at 298.15 K (Hartree): -456.391203
Heat capacity at 298.15 K (cal/mol K): 36.276
Atomization energy at 0 K (kcal/mol): -1771.7553462661
Atomization energy at 298.15 K (kcal/mol): -1782.562933773
Atomization enthalpy at 298.15 K (kcal/mol): -1793.231841791
Atomization free energy at 298.15 K (kcal/mol): -1643.1260414101