Molecule SMILES: CC(C)COC(=N)C=O
Rotational constants A, B, C (GHz): 4.25761, 0.69838, 0.62903
Dipole moment mu (Debye): 2.5845
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1788.3312
Zero-point vibrational energy (Hartree): 0.168138
Internal energy at 0 K (Hartree): -440.306993
Internal energy at 298.15 K (Hartree): -440.296584
Enthalpy at 298.15 K (Hartree): -440.295639
Free energy at 298.15 K (Hartree): -440.34338
Heat capacity at 298.15 K (cal/mol K): 36.465
Atomization energy at 0 K (kcal/mol): -1889.0148155511
Atomization energy at 298.15 K (kcal/mol): -1900.257894304
Atomization enthalpy at 298.15 K (kcal/mol): -1911.519170818
Atomization free energy at 298.15 K (kcal/mol): -1755.3434758801