Molecule SMILES: CC(C)NC(=N)C=O
Rotational constants A, B, C (GHz): 4.6144, 1.04338, 0.94587
Dipole moment mu (Debye): 3.6937
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1261.3938
Zero-point vibrational energy (Hartree): 0.1519
Internal energy at 0 K (Hartree): -381.141691
Internal energy at 298.15 K (Hartree): -381.132291
Enthalpy at 298.15 K (Hartree): -381.131346
Free energy at 298.15 K (Hartree): -381.175997
Heat capacity at 298.15 K (cal/mol K): 33.283
Atomization energy at 0 K (kcal/mol): -1677.2060552
Atomization energy at 298.15 K (kcal/mol): -1687.304557537
Atomization enthalpy at 298.15 K (kcal/mol): -1697.38046955
Atomization free energy at 298.15 K (kcal/mol): -1557.989385344