Molecule SMILES: COCC(C)(C)OC=N
Rotational constants A, B, C (GHz): 3.5203, 0.79406, 0.76188
Dipole moment mu (Debye): 2.8761
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1615.3669
Zero-point vibrational energy (Hartree): 0.190448
Internal energy at 0 K (Hartree): -441.477286
Internal energy at 298.15 K (Hartree): -441.46609
Enthalpy at 298.15 K (Hartree): -441.465145
Free energy at 298.15 K (Hartree): -441.513915
Heat capacity at 298.15 K (cal/mol K): 39.485
Atomization energy at 0 K (kcal/mol): -1995.5325857741
Atomization energy at 298.15 K (kcal/mol): -2008.0589204321
Atomization enthalpy at 298.15 K (kcal/mol): -2020.506188956
Atomization free energy at 298.15 K (kcal/mol): -1848.6421415091