Molecule SMILES: OCC(NCC#N)C#C
Rotational constants A, B, C (GHz): 2.85004, 0.84073, 0.73017
Dipole moment mu (Debye): 4.8153
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1533.7131
Zero-point vibrational energy (Hartree): 0.134116
Internal energy at 0 K (Hartree): -417.958326
Internal energy at 298.15 K (Hartree): -417.948372
Enthalpy at 298.15 K (Hartree): -417.947428
Free energy at 298.15 K (Hartree): -417.994259
Heat capacity at 298.15 K (cal/mol K): 34.971
Atomization energy at 0 K (kcal/mol): -1658.637436381
Atomization energy at 298.15 K (kcal/mol): -1667.5003734971
Atomization enthalpy at 298.15 K (kcal/mol): -1676.983289505
Atomization free energy at 298.15 K (kcal/mol): -1544.685567035