Molecule SMILES: CCOCC#CC#N
Rotational constants A, B, C (GHz): 9.96934, 0.62099, 0.59107
Dipole moment mu (Debye): 5.647
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1793.5582
Zero-point vibrational energy (Hartree): 0.116946
Internal energy at 0 K (Hartree): -362.638332
Internal energy at 298.15 K (Hartree): -362.629363
Enthalpy at 298.15 K (Hartree): -362.628419
Free energy at 298.15 K (Hartree): -362.672991
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1510.633163641
Atomization energy at 298.15 K (kcal/mol): -1518.337091634
Atomization enthalpy at 298.15 K (kcal/mol): -1526.634643141
Atomization free energy at 298.15 K (kcal/mol): -1412.002554039