Molecule SMILES: CC1(C)OCC1OC=N
Rotational constants A, B, C (GHz): 2.85521, 1.04397, 0.94167
Dipole moment mu (Debye): 3.0551
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1343.853
Zero-point vibrational energy (Hartree): 0.16827
Internal energy at 0 K (Hartree): -440.270936
Internal energy at 298.15 K (Hartree): -440.26101
Enthalpy at 298.15 K (Hartree): -440.260065
Free energy at 298.15 K (Hartree): -440.306832
Heat capacity at 298.15 K (cal/mol K): 35.486
Atomization energy at 0 K (kcal/mol): -1866.3887235381
Atomization energy at 298.15 K (kcal/mol): -1877.934889138
Atomization enthalpy at 298.15 K (kcal/mol): -1889.196165652
Atomization free energy at 298.15 K (kcal/mol): -1732.409276948