Molecule SMILES: COCC1C(C)OC1=N
Rotational constants A, B, C (GHz): 2.44317, 1.23211, 0.8912
Dipole moment mu (Debye): 2.2677
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1337.2654
Zero-point vibrational energy (Hartree): 0.169799
Internal energy at 0 K (Hartree): -440.274947
Internal energy at 298.15 K (Hartree): -440.265278
Enthalpy at 298.15 K (Hartree): -440.264334
Free energy at 298.15 K (Hartree): -440.310037
Heat capacity at 298.15 K (cal/mol K): 34.702
Atomization energy at 0 K (kcal/mol): -1868.9056621371
Atomization energy at 298.15 K (kcal/mol): -1880.6130975501
Atomization enthalpy at 298.15 K (kcal/mol): -1891.875001573
Atomization free energy at 298.15 K (kcal/mol): -1734.4204432931