Molecule SMILES: CCC1(OC1C#N)C#C
Rotational constants A, B, C (GHz): 2.50707, 1.2239, 0.9563
Dipole moment mu (Debye): 3.6946
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1242.0929
Zero-point vibrational energy (Hartree): 0.121124
Internal energy at 0 K (Hartree): -400.705269
Internal energy at 298.15 K (Hartree): -400.69591
Enthalpy at 298.15 K (Hartree): -400.694966
Free energy at 298.15 K (Hartree): -400.739637
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1648.7886826261
Atomization energy at 298.15 K (kcal/mol): -1657.1370623621
Atomization enthalpy at 298.15 K (kcal/mol): -1666.026982365
Atomization free energy at 298.15 K (kcal/mol): -1540.8483495001