Molecule SMILES: CC(C)(C)C(=N)NC=O
Rotational constants A, B, C (GHz): 2.98112, 1.0235, 0.91775
Dipole moment mu (Debye): 4.5213
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1377.34
Zero-point vibrational energy (Hartree): 0.180718
Internal energy at 0 K (Hartree): -420.451364
Internal energy at 298.15 K (Hartree): -420.440891
Enthalpy at 298.15 K (Hartree): -420.439947
Free energy at 298.15 K (Hartree): -420.486988
Heat capacity at 298.15 K (cal/mol K): 38.281
Atomization energy at 0 K (kcal/mol): -1967.3379788951
Atomization energy at 298.15 K (kcal/mol): -1979.4294498161
Atomization enthalpy at 298.15 K (kcal/mol): -1991.2843498441
Atomization free energy at 298.15 K (kcal/mol): -1826.4502857241