Molecule SMILES: OCC1NC1C#CC#N
Rotational constants A, B, C (GHz): 3.5326, 0.71025, 0.62437
Dipole moment mu (Debye): 5.3703
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1689.2786
Zero-point vibrational energy (Hartree): 0.112542
Internal energy at 0 K (Hartree): -416.756752
Internal energy at 298.15 K (Hartree): -416.747837
Enthalpy at 298.15 K (Hartree): -416.746892
Free energy at 298.15 K (Hartree): -416.79157
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1532.490557129
Atomization energy at 298.15 K (kcal/mol): -1540.228370608
Atomization enthalpy at 298.15 K (kcal/mol): -1548.524667097
Atomization free energy at 298.15 K (kcal/mol): -1431.20997702