Molecule SMILES: COC1C(C)COC1=N
Rotational constants A, B, C (GHz): 2.02692, 1.71544, 1.06969
Dipole moment mu (Debye): 2.0829
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1184.2982
Zero-point vibrational energy (Hartree): 0.171032
Internal energy at 0 K (Hartree): -440.29855
Internal energy at 298.15 K (Hartree): -440.289263
Enthalpy at 298.15 K (Hartree): -440.288319
Free energy at 298.15 K (Hartree): -440.332658
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1883.7167570641
Atomization energy at 298.15 K (kcal/mol): -1895.6639009151
Atomization enthalpy at 298.15 K (kcal/mol): -1906.925804938
Atomization free energy at 298.15 K (kcal/mol): -1748.615324382