Molecule SMILES: OCC1(COC1=O)C#N
Rotational constants A, B, C (GHz): 1.99186, 1.61652, 1.30619
Dipole moment mu (Debye): 4.4393
Isotropic polarizability alpha (Bohr^3): 62.14
HOMO energy (Hartree): -0.2992
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1023.2785
Zero-point vibrational energy (Hartree): 0.100409
Internal energy at 0 K (Hartree): -473.84346
Internal energy at 298.15 K (Hartree): -473.835084
Enthalpy at 298.15 K (Hartree): -473.83414
Free energy at 298.15 K (Hartree): -473.876881
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1462.4956932331
Atomization energy at 298.15 K (kcal/mol): -1469.68255381
Atomization enthalpy at 298.15 K (kcal/mol): -1477.3864818031
Atomization free energy at 298.15 K (kcal/mol): -1366.8200235121