Molecule SMILES: CCOC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.45958, 1.19716, 1.17316
Dipole moment mu (Debye): 1.8657
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1112.6844
Zero-point vibrational energy (Hartree): 0.165771
Internal energy at 0 K (Hartree): -364.980955
Internal energy at 298.15 K (Hartree): -364.973148
Enthalpy at 298.15 K (Hartree): -364.972203
Free energy at 298.15 K (Hartree): -365.013792
Heat capacity at 298.15 K (cal/mol K): 29.185
Atomization energy at 0 K (kcal/mol): -1724.94693992
Atomization energy at 298.15 K (kcal/mol): -1736.934244347
Atomization enthalpy at 298.15 K (kcal/mol): -1747.603152365
Atomization free energy at 298.15 K (kcal/mol): -1598.431085376