Molecule SMILES: CC1OC11C(C)OC1=N
Rotational constants A, B, C (GHz): 2.24999, 1.58096, 1.0817
Dipole moment mu (Debye): 3.3667
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1155.2077
Zero-point vibrational energy (Hartree): 0.145826
Internal energy at 0 K (Hartree): -439.070122
Internal energy at 298.15 K (Hartree): -439.061228
Enthalpy at 298.15 K (Hartree): -439.060284
Free energy at 298.15 K (Hartree): -439.103593
Heat capacity at 298.15 K (cal/mol K): 32.984
Atomization energy at 0 K (kcal/mol): -1740.7187511261
Atomization energy at 298.15 K (kcal/mol): -1751.1354005261
Atomization enthalpy at 298.15 K (kcal/mol): -1761.211312539
Atomization free energy at 298.15 K (kcal/mol): -1618.588556983