Molecule SMILES: OC1(CCOC1)C#N
Rotational constants A, B, C (GHz): 3.92551, 1.55976, 1.50446
Dipole moment mu (Debye): 2.2713
Isotropic polarizability alpha (Bohr^3): 61.26
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 879.7496
Zero-point vibrational energy (Hartree): 0.118971
Internal energy at 0 K (Hartree): -399.807709
Internal energy at 298.15 K (Hartree): -399.800004
Enthalpy at 298.15 K (Hartree): -399.79906
Free energy at 298.15 K (Hartree): -399.840419
Heat capacity at 298.15 K (cal/mol K): 27.664
Atomization energy at 0 K (kcal/mol): -1480.242902771
Atomization energy at 298.15 K (kcal/mol): -1488.7393746311
Atomization enthalpy at 298.15 K (kcal/mol): -1497.036926138
Atomization free energy at 298.15 K (kcal/mol): -1380.1332544561