Molecule SMILES: CCOC1(CNC1)C#N
Rotational constants A, B, C (GHz): 2.13237, 1.31161, 0.95778
Dipole moment mu (Debye): 2.4083
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1301.3077
Zero-point vibrational energy (Hartree): 0.158338
Internal energy at 0 K (Hartree): -419.183523
Internal energy at 298.15 K (Hartree): -419.173976
Enthalpy at 298.15 K (Hartree): -419.173032
Free energy at 298.15 K (Hartree): -419.218572
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1799.60796074
Atomization energy at 298.15 K (kcal/mol): -1810.5033995071
Atomization enthalpy at 298.15 K (kcal/mol): -1821.172307525
Atomization free energy at 298.15 K (kcal/mol): -1671.7304116661