Molecule SMILES: CCCOCC#CC#N
Rotational constants A, B, C (GHz): 8.80716, 0.43155, 0.41566
Dipole moment mu (Debye): 5.6957
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 2526.4425
Zero-point vibrational energy (Hartree): 0.145285
Internal energy at 0 K (Hartree): -401.926807
Internal energy at 298.15 K (Hartree): -401.916425
Enthalpy at 298.15 K (Hartree): -401.91548
Free energy at 298.15 K (Hartree): -401.963918
Heat capacity at 298.15 K (cal/mol K): 34.808
Atomization energy at 0 K (kcal/mol): -1787.4631515541
Atomization energy at 298.15 K (kcal/mol): -1796.946695071
Atomization enthalpy at 298.15 K (kcal/mol): -1807.021979575
Atomization free energy at 298.15 K (kcal/mol): -1667.873113843