Molecule SMILES: COCC(C)C(C)=NO
Rotational constants A, B, C (GHz): 2.88064, 0.81908, 0.68857
Dipole moment mu (Debye): 0.4373
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1700.6149
Zero-point vibrational energy (Hartree): 0.190291
Internal energy at 0 K (Hartree): -441.441645
Internal energy at 298.15 K (Hartree): -441.430228
Enthalpy at 298.15 K (Hartree): -441.429284
Free energy at 298.15 K (Hartree): -441.478847
Heat capacity at 298.15 K (cal/mol K): 39.966
Atomization energy at 0 K (kcal/mol): -1973.1675375051
Atomization energy at 298.15 K (kcal/mol): -1985.555192674
Atomization enthalpy at 298.15 K (kcal/mol): -1998.003088707
Atomization free energy at 298.15 K (kcal/mol): -1826.6366558971