Molecule SMILES: COCCC(C)CC#N
Rotational constants A, B, C (GHz): 5.58742, 0.54267, 0.51749
Dipole moment mu (Debye): 3.876
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 2121.6355
Zero-point vibrational energy (Hartree): 0.192002
Internal energy at 0 K (Hartree): -404.361589
Internal energy at 298.15 K (Hartree): -404.350533
Enthalpy at 298.15 K (Hartree): -404.349588
Free energy at 298.15 K (Hartree): -404.398909
Heat capacity at 298.15 K (cal/mol K): 38.194
Atomization energy at 0 K (kcal/mol): -2059.607529764
Atomization energy at 298.15 K (kcal/mol): -2072.222343191
Atomization enthalpy at 298.15 K (kcal/mol): -2084.669611715
Atomization free energy at 298.15 K (kcal/mol): -1913.4067178901