Molecule SMILES: CC(C)NC(=NC)C=O
Rotational constants A, B, C (GHz): 2.92257, 0.90561, 0.7728
Dipole moment mu (Debye): 2.9364
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1565.6845
Zero-point vibrational energy (Hartree): 0.178961
Internal energy at 0 K (Hartree): -420.41845
Internal energy at 298.15 K (Hartree): -420.407347
Enthalpy at 298.15 K (Hartree): -420.406403
Free energy at 298.15 K (Hartree): -420.455105
Heat capacity at 298.15 K (cal/mol K): 39.04
Atomization energy at 0 K (kcal/mol): -1946.684147669
Atomization energy at 298.15 K (kcal/mol): -1958.3802879201
Atomization enthalpy at 298.15 K (kcal/mol): -1970.235187948
Atomization free energy at 298.15 K (kcal/mol): -1806.443416277