Molecule SMILES: COC(C)C1COC1=N
Rotational constants A, B, C (GHz): 2.96855, 1.08501, 0.8505
Dipole moment mu (Debye): 2.1156
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1379.7136
Zero-point vibrational energy (Hartree): 0.169573
Internal energy at 0 K (Hartree): -440.275996
Internal energy at 298.15 K (Hartree): -440.26631
Enthalpy at 298.15 K (Hartree): -440.265366
Free energy at 298.15 K (Hartree): -440.31108
Heat capacity at 298.15 K (cal/mol K): 34.705
Atomization energy at 0 K (kcal/mol): -1869.5639190781
Atomization energy at 298.15 K (kcal/mol): -1881.2606868381
Atomization enthalpy at 298.15 K (kcal/mol): -1892.522590861
Atomization free energy at 298.15 K (kcal/mol): -1735.07493518