Molecule SMILES: CCOC12CN(C1)C2C
Rotational constants A, B, C (GHz): 3.11504, 1.04489, 0.9109
Dipole moment mu (Debye): 1.6816
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1408.0587
Zero-point vibrational energy (Hartree): 0.193567
Internal energy at 0 K (Hartree): -404.272093
Internal energy at 298.15 K (Hartree): -404.262711
Enthalpy at 298.15 K (Hartree): -404.261766
Free energy at 298.15 K (Hartree): -404.306784
Heat capacity at 298.15 K (cal/mol K): 35.116
Atomization energy at 0 K (kcal/mol): -2003.4479843
Atomization energy at 298.15 K (kcal/mol): -2017.113247793
Atomization enthalpy at 298.15 K (kcal/mol): -2029.560516317
Atomization free energy at 298.15 K (kcal/mol): -1855.597451265