Molecule SMILES: OCC1(CC1C#N)C#N
Rotational constants A, B, C (GHz): 2.44613, 1.21785, 0.9713
Dipole moment mu (Debye): 1.664
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2991
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1202.4247
Zero-point vibrational energy (Hartree): 0.11197
Internal energy at 0 K (Hartree): -416.813511
Internal energy at 298.15 K (Hartree): -416.80456
Enthalpy at 298.15 K (Hartree): -416.803616
Free energy at 298.15 K (Hartree): -416.847652
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1568.1073404601
Atomization energy at 298.15 K (kcal/mol): -1575.8225636151
Atomization enthalpy at 298.15 K (kcal/mol): -1584.119487613
Atomization free energy at 298.15 K (kcal/mol): -1466.401936758