Molecule SMILES: OCCCC(C#C)C#N
Rotational constants A, B, C (GHz): 2.82625, 0.75005, 0.61509
Dipole moment mu (Debye): 4.5947
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1750.2568
Zero-point vibrational energy (Hartree): 0.145004
Internal energy at 0 K (Hartree): -401.91835
Internal energy at 298.15 K (Hartree): -401.907947
Enthalpy at 298.15 K (Hartree): -401.907003
Free energy at 298.15 K (Hartree): -401.954769
Heat capacity at 298.15 K (cal/mol K): 36.128
Atomization energy at 0 K (kcal/mol): -1782.156307941
Atomization energy at 298.15 K (kcal/mol): -1791.6266737691
Atomization enthalpy at 298.15 K (kcal/mol): -1801.702585782
Atomization free energy at 298.15 K (kcal/mol): -1662.132034002