Molecule SMILES: CC(C)C1COC=N1
Rotational constants A, B, C (GHz): 3.99251, 1.50049, 1.16257
Dipole moment mu (Debye): 1.4206
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1052.6736
Zero-point vibrational energy (Hartree): 0.165986
Internal energy at 0 K (Hartree): -365.086013
Internal energy at 298.15 K (Hartree): -365.077751
Enthalpy at 298.15 K (Hartree): -365.076807
Free energy at 298.15 K (Hartree): -365.118939
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1790.871780442
Atomization energy at 298.15 K (kcal/mol): -1802.573568274
Atomization enthalpy at 298.15 K (kcal/mol): -1813.243103801
Atomization free energy at 298.15 K (kcal/mol): -1664.4117741991