Molecule SMILES: CC(CC1(C)CO1)=NO
Rotational constants A, B, C (GHz): 3.36157, 0.93564, 0.85632
Dipole moment mu (Debye): 1.3906
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1413.7186
Zero-point vibrational energy (Hartree): 0.167326
Internal energy at 0 K (Hartree): -440.234794
Internal energy at 298.15 K (Hartree): -440.224463
Enthalpy at 298.15 K (Hartree): -440.223519
Free energy at 298.15 K (Hartree): -440.270941
Heat capacity at 298.15 K (cal/mol K): 37.164
Atomization energy at 0 K (kcal/mol): -1843.7092932601
Atomization energy at 298.15 K (kcal/mol): -1855.0013177151
Atomization enthalpy at 298.15 K (kcal/mol): -1866.2632217381
Atomization free energy at 298.15 K (kcal/mol): -1709.8873514291