Molecule SMILES: CC(C)(C(=O)NC=N)O
Rotational constants A, B, C (GHz): 3.06347, 1.02761, 0.92455
Dipole moment mu (Debye): 4.1763
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1346.6999
Zero-point vibrational energy (Hartree): 0.156914
Internal energy at 0 K (Hartree): -456.379756
Internal energy at 298.15 K (Hartree): -456.369423
Enthalpy at 298.15 K (Hartree): -456.368479
Free energy at 298.15 K (Hartree): -456.415337
Heat capacity at 298.15 K (cal/mol K): 37.184
Atomization energy at 0 K (kcal/mol): -1786.0700815741
Atomization energy at 298.15 K (kcal/mol): -1796.4716707581
Atomization enthalpy at 298.15 K (kcal/mol): -1807.140578776
Atomization free energy at 298.15 K (kcal/mol): -1658.2703436161