Molecule SMILES: CC1CC(C)OC(=N)O1
Rotational constants A, B, C (GHz): 1.98866, 1.6619, 0.95153
Dipole moment mu (Debye): 4.8694
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1264.0892
Zero-point vibrational energy (Hartree): 0.17065
Internal energy at 0 K (Hartree): -440.318524
Internal energy at 298.15 K (Hartree): -440.309428
Enthalpy at 298.15 K (Hartree): -440.308484
Free energy at 298.15 K (Hartree): -440.352643
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1896.2506218301
Atomization energy at 298.15 K (kcal/mol): -1908.3176199001
Atomization enthalpy at 298.15 K (kcal/mol): -1919.5795239231
Atomization free energy at 298.15 K (kcal/mol): -1761.1560917471