Molecule SMILES: CC(C)C1COC(=N)O1
Rotational constants A, B, C (GHz): 3.46733, 1.07604, 0.8557
Dipole moment mu (Debye): 4.364
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1369.3966
Zero-point vibrational energy (Hartree): 0.170866
Internal energy at 0 K (Hartree): -440.318831
Internal energy at 298.15 K (Hartree): -440.309665
Enthalpy at 298.15 K (Hartree): -440.30872
Free energy at 298.15 K (Hartree): -440.353053
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1896.4432670931
Atomization energy at 298.15 K (kcal/mol): -1908.466339533
Atomization enthalpy at 298.15 K (kcal/mol): -1919.727616047
Atomization free energy at 298.15 K (kcal/mol): -1761.413370437