Molecule SMILES: CC(C)(C)N(C=N)C=O
Rotational constants A, B, C (GHz): 1.99516, 1.48858, 1.05357
Dipole moment mu (Debye): 2.1097
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1237.203
Zero-point vibrational energy (Hartree): 0.181281
Internal energy at 0 K (Hartree): -420.439285
Internal energy at 298.15 K (Hartree): -420.429286
Enthalpy at 298.15 K (Hartree): -420.428342
Free energy at 298.15 K (Hartree): -420.473508
Heat capacity at 298.15 K (cal/mol K): 37.772
Atomization energy at 0 K (kcal/mol): -1959.758297684
Atomization energy at 298.15 K (kcal/mol): -1972.147207871
Atomization enthalpy at 298.15 K (kcal/mol): -1984.002107899
Atomization free energy at 298.15 K (kcal/mol): -1817.991464404