Molecule SMILES: CC1OC(C)(C)C1=NO
Rotational constants A, B, C (GHz): 2.13166, 1.41022, 1.08157
Dipole moment mu (Debye): 0.9885
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1228.6208
Zero-point vibrational energy (Hartree): 0.167035
Internal energy at 0 K (Hartree): -440.240524
Internal energy at 298.15 K (Hartree): -440.230258
Enthalpy at 298.15 K (Hartree): -440.229313
Free energy at 298.15 K (Hartree): -440.275329
Heat capacity at 298.15 K (cal/mol K): 37.641
Atomization energy at 0 K (kcal/mol): -1847.3049198301
Atomization energy at 298.15 K (kcal/mol): -1858.6377323701
Atomization enthalpy at 298.15 K (kcal/mol): -1869.899008884
Atomization free energy at 298.15 K (kcal/mol): -1712.6408609211